ISDA: 7NB5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U68

IUPAC Name: 4-nitrophenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccc2ccccc2c1)Oc1ccccc1

InChI: InChI=1S/C18H14O2/c19-18(20-17-8-2-1-3-9-17)13-14-10-11-15-6-4-5-7-16(15)12-14/h1-12H,13H2

InChI Key: XELMFXOLCGLVGV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H17 N O5

Molecular weight: 351.353

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-nitrophenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
OpenEye OEToolkits	3.1.0.0	(4-nitrophenyl) 2-(6-methoxynaphthalen-2-yl)propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Oc1ccc(cc1)[N+]([O-])=O)C(C)c1cc2ccc(OC)cc2cc1
InChI	InChI	1.06	InChI=1S/C20H17NO5/c1-13(20(22)26-18-9-6-17(7-10-18)21(23)24)14-3-4-16-12-19(25-2)8-5-15(16)11-14/h3-13H,1-2H3/t13-/m0/s1
InChIKey	InChI	1.06	ZFWYFVZPYRMVNQ-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2cc(ccc2c1)[C@H](C)C(=O)Oc3ccc(cc3)[N+]([O-])=O
SMILES	CACTVS	3.385	COc1ccc2cc(ccc2c1)[CH](C)C(=O)Oc3ccc(cc3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3ccc(cc3)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc2cc(ccc2c1)OC)C(=O)Oc3ccc(cc3)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
PubChem	155803738