1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea

C26H24ClN3O4 — CID 1437385

About 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea

1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea (PubChem CID 1437385) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
• PubChem CID: 1437385
• Molecular Formula: C26H24ClN3O4
• Molecular Weight: 477.95 g/mol
• Exact Mass: 477.15
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
• SMILES: COc1cc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C26H24ClN3O4/c1-33-23-13-18-12-19(25(31)29-22(18)14-24(23)34-2)16-30(15-17-8-6-7-11-21(17)27)26(32)28-20-9-4-3-5-10-20/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: CKNXFCIOGGPJEX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.95
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea (CID 1437385) is 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea is COc1cc2cc(CN(Cc3ccccc3Cl)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1OC.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

The InChIKey is CKNXFCIOGGPJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-33-23-13-18-12-19(25(31)29-22(18)14-24(23)34-2)16-30(15-17-8-6-7-11-21(17)27)26(32)28-20-9-4-3-5-10-20/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea?

1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea has a molecular weight of 477.95 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea is sourced from PubChem (CID 1437385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).