(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one

C29H26N2O2 — CID 135420247

About (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135420247) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135420247
• Molecular Formula: C29H26N2O2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.20
• IUPAC Name: (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2)C2=C(CCCC2=O)N/1c1ccccc1
• InChI: InChI=1S/C29H26N2O2/c1-19-15-17-21(18-16-19)28(33)27-25(20-9-4-2-5-10-20)26-23(13-8-14-24(26)32)31(29(27)30)22-11-6-3-7-12-22/h2-7,9-12,15-18,25,30,33H,8,13-14H2,1H3/b28-27+,30-29-
• InChIKey: SRJMWMHGBCAZRP-FUGFHMGBSA-N
• XLogP: 6.55
• TPSA: 64.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one (CID 135420247) is (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2ccccc2)C2=C(CCCC2=O)N/1c1ccccc1.

What is the InChIKey of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is SRJMWMHGBCAZRP-FUGFHMGBSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-19-15-17-21(18-16-19)28(33)27-25(20-9-4-2-5-10-20)26-23(13-8-14-24(26)32)31(29(27)30)22-11-6-3-7-12-22/h2-7,9-12,15-18,25,30,33H,8,13-14H2,1H3/b28-27+,30-29-.

What are the key properties of (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one?

(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 434.54 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-1,4-diphenyl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135420247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).