ISDA: 9L6E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EI1

IUPAC Name: 2-ethynyl-4-[4-(5-oxidanylpentoxy)phenyl]benzaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H20 O3

Molecular weight: 308.371

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-ethynyl-4-[4-(5-oxidanylpentoxy)phenyl]benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H20O3/c1-2-16-14-18(6-7-19(16)15-22)17-8-10-20(11-9-17)23-13-5-3-4-12-21/h1,6-11,14-15,21H,3-5,12-13H2
InChIKey	InChI	1.06	JVRBFNAJZRWUKE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCCCCOc1ccc(cc1)c2ccc(C=O)c(c2)C#C
SMILES	CACTVS	3.385	OCCCCCOc1ccc(cc1)c2ccc(C=O)c(c2)C#C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#Cc1cc(ccc1C=O)c2ccc(cc2)OCCCCCO
SMILES	OpenEye OEToolkits	2.0.7	C#Cc1cc(ccc1C=O)c2ccc(cc2)OCCCCCO