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

C33H33ClN2O3 — CID 135787162

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

(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135787162) has the molecular formula C33H33ClN2O3 and a molecular weight of 541.09 g/mol. Its IUPAC name is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135787162
• Molecular Formula: C33H33ClN2O3
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.22
• IUPAC Name: (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C33H33ClN2O3/c1-19-6-9-22(10-7-19)31(38)30-28(21-11-14-24(39-5)15-12-21)29-26(17-33(3,4)18-27(29)37)36(32(30)35)23-13-8-20(2)25(34)16-23/h6-16,28,35,38H,17-18H2,1-5H3/b31-30+,35-32-
• InChIKey: KTFOWYJQEYZUCQ-QRZLRSQQSA-N
• XLogP: 8.16
• TPSA: 73.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one (CID 135787162) is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1ccc(C)c(Cl)c1.

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

The InChIKey is KTFOWYJQEYZUCQ-QRZLRSQQSA-N. The full InChI is InChI=1S/C33H33ClN2O3/c1-19-6-9-22(10-7-19)31(38)30-28(21-11-14-24(39-5)15-12-21)29-26(17-33(3,4)18-27(29)37)36(32(30)35)23-13-8-20(2)25(34)16-23/h6-16,28,35,38H,17-18H2,1-5H3/b31-30+,35-32-.

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

(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 541.09 g/mol, XLogP of 8.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135787162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).