(4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one

C29H24ClN3O4 — CID 136868528

About (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one

(4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 136868528) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 136868528
• Molecular Formula: C29H24ClN3O4
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.15
• IUPAC Name: (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C29H24ClN3O4/c1-17-10-13-21(16-22(17)30)32-23-8-5-9-24(34)26(23)25(18-11-14-20(15-12-18)33(36)37)27(29(32)31)28(35)19-6-3-2-4-7-19/h2-4,6-7,10-16,25,31,35H,5,8-9H2,1H3/b28-27?,31-29-/t25-/m1/s1
• InChIKey: NADBPBUUBBYXEX-QMNXJWPASA-N
• XLogP: 7.11
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	7.11
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 136868528) is (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1c1ccc(C)c(Cl)c1.

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

The InChIKey is NADBPBUUBBYXEX-QMNXJWPASA-N. The full InChI is InChI=1S/C29H24ClN3O4/c1-17-10-13-21(16-22(17)30)32-23-8-5-9-24(34)26(23)25(18-11-14-20(15-12-18)33(36)37)27(29(32)31)28(35)19-6-3-2-4-7-19/h2-4,6-7,10-16,25,31,35H,5,8-9H2,1H3/b28-27?,31-29-/t25-/m1/s1.

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

(4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 513.98 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(3-chloro-4-methylphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 136868528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).