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

C29H25ClN2O3 — CID 136868591

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

(4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 136868591) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 136868591
• Molecular Formula: C29H25ClN2O3
• Molecular Weight: 484.98 g/mol
• Exact Mass: 484.16
• IUPAC Name: (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)[C@H](c2ccc(OC)cc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H25ClN2O3/c1-35-22-16-10-18(11-17-22)25-26-23(8-5-9-24(26)33)32(21-14-12-20(30)13-15-21)29(31)27(25)28(34)19-6-3-2-4-7-19/h2-4,6-7,10-17,25,31,34H,5,8-9H2,1H3/b28-27?,31-29-/t25-/m1/s1
• InChIKey: HMCKCMHHXDRIGY-QMNXJWPASA-N
• XLogP: 6.91
• TPSA: 73.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.98
LogP ≤ 5	6.91
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 (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 136868591) is (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)[C@H](c2ccc(OC)cc2)C2=C(CCCC2=O)N1c1ccc(Cl)cc1.

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

The InChIKey is HMCKCMHHXDRIGY-QMNXJWPASA-N. The full InChI is InChI=1S/C29H25ClN2O3/c1-35-22-16-10-18(11-17-22)25-26-23(8-5-9-24(26)33)32(21-14-12-20(30)13-15-21)29(31)27(25)28(34)19-6-3-2-4-7-19/h2-4,6-7,10-17,25,31,34H,5,8-9H2,1H3/b28-27?,31-29-/t25-/m1/s1.

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

(4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 484.98 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 136868591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).