ISDA: 9R2J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCO

IUPAC Name: (2E)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccccc1)c1ccccc1

InChI: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

InChI Key: DQFBYFPFKXHELB-VAWYXSNFSA-N

Physiochemical Descriptor:

Formula: C16 H10 F3 N O3

Molecular weight: 321.251

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2E)-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
OpenEye OEToolkits	3.1.0.0	(~{E})-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=[N+]([O-])c1ccc(/C=C/C(=O)c2cccc(c2)C(F)(F)F)cc1
InChI	InChI	1.06	InChI=1S/C16H10F3NO3/c17-16(18,19)13-3-1-2-12(10-13)15(21)9-6-11-4-7-14(8-5-11)20(22)23/h1-10H/b9-6+
InChIKey	InChI	1.06	ATSHMFNBWPTQLJ-RMKNXTFCSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(/C=C/C(=O)c2cccc(c2)C(F)(F)F)cc1
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(C=CC(=O)c2cccc(c2)C(F)(F)F)cc1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(F)(F)F)C(=O)/C=C/c2ccc(cc2)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(F)(F)F)C(=O)C=Cc2ccc(cc2)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	5792908
ZINC	ZINC000033421736