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

C29H26ClN3O2 — CID 135787128

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

(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 135787128) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 135787128
• Molecular Formula: C29H26ClN3O2
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.17
• IUPAC Name: (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccnc2)C2=C(CCCC2=O)N/1c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C29H26ClN3O2/c1-17-8-11-19(12-9-17)28(35)27-25(20-5-4-14-32-16-20)26-23(6-3-7-24(26)34)33(29(27)31)21-13-10-18(2)22(30)15-21/h4-5,8-16,25,31,35H,3,6-7H2,1-2H3/b28-27+,31-29-
• InChIKey: XYZLIZUTRSPZKF-OGVAXNNSSA-N
• XLogP: 6.91
• TPSA: 77.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
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 (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one (CID 135787128) is (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one.

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

The canonical SMILES for (3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(C)cc2)/C(c2cccnc2)C2=C(CCCC2=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-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is XYZLIZUTRSPZKF-OGVAXNNSSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-17-8-11-19(12-9-17)28(35)27-25(20-5-4-14-32-16-20)26-23(6-3-7-24(26)34)33(29(27)31)21-13-10-18(2)22(30)15-21/h4-5,8-16,25,31,35H,3,6-7H2,1-2H3/b28-27+,31-29-.

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

(3E)-1-(3-chloro-4-methylphenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 484.00 g/mol, XLogP of 6.91, 3 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-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 135787128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).