6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane

C30H31Cl2N4O2P — CID 91416842

About 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane

6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane (PubChem CID 91416842) has the molecular formula C30H31Cl2N4O2P and a molecular weight of 581.48 g/mol. Its IUPAC name is 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane.

Molecular Properties

• Compound Name: 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane
• PubChem CID: 91416842
• Molecular Formula: C30H31Cl2N4O2P
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.16
• IUPAC Name: 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane
• SMILES: CP(C)(C)=O.Cn1cncc1C(N)(c1cccc(Cl)c1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
• InChI: InChI=1S/C27H22Cl2N4O.C3H9OP/c1-32-16-31-15-25(32)27(30,18-6-4-8-21(29)12-18)19-9-10-24-23(13-19)22(14-26(34)33(24)2)17-5-3-7-20(28)11-17;1-5(2,3)4/h3-16H,30H2,1-2H3;1-3H3
• InChIKey: YNOVRDLYNAHWOU-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 82.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane?

The IUPAC name of 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane (CID 91416842) is 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane.

What is the SMILES notation for 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane?

The canonical SMILES for 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane is CP(C)(C)=O.Cn1cncc1C(N)(c1cccc(Cl)c1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C.

What is the InChIKey of 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane?

The InChIKey is YNOVRDLYNAHWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O.C3H9OP/c1-32-16-31-15-25(32)27(30,18-6-4-8-21(29)12-18)19-9-10-24-23(13-19)22(14-26(34)33(24)2)17-5-3-7-20(28)11-17;1-5(2,3)4/h3-16H,30H2,1-2H3;1-3H3.

What are the key properties of 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane?

6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane has a molecular weight of 581.48 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[amino-(3-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one;dimethylphosphorylmethane is sourced from PubChem (CID 91416842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).