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

C30H28BrN3O2 — CID 135598322

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

(3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135598322) has the molecular formula C30H28BrN3O2 and a molecular weight of 542.48 g/mol. Its IUPAC name is (3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135598322
• Molecular Formula: C30H28BrN3O2
• Molecular Weight: 542.48 g/mol
• Exact Mass: 541.14
• IUPAC Name: (3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N/1c1cccc(Br)c1
• InChI: InChI=1S/C30H28BrN3O2/c1-18-9-11-19(12-10-18)28(36)27-25(20-6-5-13-33-17-20)26-23(15-30(2,3)16-24(26)35)34(29(27)32)22-8-4-7-21(31)14-22/h4-14,17,25,32,36H,15-16H2,1-3H3/b28-27+,32-29-
• InChIKey: MCVRJIWZXOXZDF-JMGIWBCSSA-N
• XLogP: 7.35
• TPSA: 77.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	7.35
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-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one (CID 135598322) is (3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for (3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N/1c1cccc(Br)c1.

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

The InChIKey is MCVRJIWZXOXZDF-JMGIWBCSSA-N. The full InChI is InChI=1S/C30H28BrN3O2/c1-18-9-11-19(12-10-18)28(36)27-25(20-6-5-13-33-17-20)26-23(15-30(2,3)16-24(26)35)34(29(27)32)22-8-4-7-21(31)14-22/h4-14,17,25,32,36H,15-16H2,1-3H3/b28-27+,32-29-.

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

(3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 542.48 g/mol, XLogP of 7.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-(3-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-7,7-dimethyl-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135598322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).