ISDA: 28IQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JY8

IUPAC Name: 4-(4-hexyl-2-hydroxyphenoxy)benzaldehyde

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H22 O3

Molecular weight: 298.376

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(4-hexyl-2-oxidanyl-phenoxy)benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H22O3/c1-2-3-4-5-6-15-9-12-19(18(21)13-15)22-17-10-7-16(14-20)8-11-17/h7-14,21H,2-6H2,1H3
InChIKey	InChI	1.06	OTKBBQSLLQIFIY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCc1ccc(Oc2ccc(C=O)cc2)c(O)c1
SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccc(C=O)cc2)c(O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)C=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)C=O