(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

About (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one

(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135698100) has the molecular formula C33H33ClN2O4 and a molecular weight of 557.09 g/mol. Its IUPAC name is (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

Compound Name	(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
PubChem CID	135698100
Molecular Formula	C33H33ClN2O4
Molecular Weight	557.09 g/mol
Exact Mass	556.21
IUPAC Name	(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
SMILES	[H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2ccccc2OC)C2=C(CC(C)(C)CC2=O)N/1c1cccc(Cl)c1C
InChI	InChI=1S/C33H33ClN2O4/c1-19-23(34)10-8-11-24(19)36-25-17-33(2,3)18-26(37)29(25)28(22-9-6-7-12-27(22)40-5)30(32(36)35)31(38)20-13-15-21(39-4)16-14-20/h6-16,28,35,38H,17-18H2,1-5H3/b31-30+,35-32-
InChIKey	UHTDLSWSBSYDQB-QRZLRSQQSA-N
XLogP	7.86
TPSA	82.85 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 135698100) is (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

What is the SMILES notation for (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?

The canonical SMILES for (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(OC)cc2)/C(c2ccccc2OC)C2=C(CC(C)(C)CC2=O)N/1c1cccc(Cl)c1C.

What is the InChIKey of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?

The InChIKey is UHTDLSWSBSYDQB-QRZLRSQQSA-N. The full InChI is InChI=1S/C33H33ClN2O4/c1-19-23(34)10-8-11-24(19)36-25-17-33(2,3)18-26(37)29(25)28(22-9-6-7-12-27(22)40-5)30(32(36)35)31(38)20-13-15-21(39-4)16-14-20/h6-16,28,35,38H,17-18H2,1-5H3/b31-30+,35-32-.

What are the key properties of (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one?

(3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 557.09 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-(3-chloro-2-methylphenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135698100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).