3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea

C27H26ClN3O4 — CID 3194893

About 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea

3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea (PubChem CID 3194893) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea
• PubChem CID: 3194893
• Molecular Formula: C27H26ClN3O4
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea
• SMILES: COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C27H26ClN3O4/c1-17-8-10-18(11-9-17)15-31(27(33)30-22-7-5-4-6-21(22)28)16-20-12-19-13-24(34-2)25(35-3)14-23(19)29-26(20)32/h4-14H,15-16H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: QRAYCJAQPUXPRV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

The IUPAC name of 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea (CID 3194893) is 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea.

What is the SMILES notation for 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

The canonical SMILES for 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea is COc1cc2cc(CN(Cc3ccc(C)cc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC.

What is the InChIKey of 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

The InChIKey is QRAYCJAQPUXPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-17-8-10-18(11-9-17)15-31(27(33)30-22-7-5-4-6-21(22)28)16-20-12-19-13-24(34-2)25(35-3)14-23(19)29-26(20)32/h4-14H,15-16H2,1-3H3,(H,29,32)(H,30,33).

What are the key properties of 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea has a molecular weight of 491.98 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 3194893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).