1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

C26H22ClN3O5 — CID 3195037

About 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea

1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (PubChem CID 3195037) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
• PubChem CID: 3195037
• Molecular Formula: C26H22ClN3O5
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea
• SMILES: COc1ccccc1NC(=O)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C26H22ClN3O5/c1-33-22-5-3-2-4-20(22)29-26(32)30(13-16-6-8-19(27)9-7-16)14-18-10-17-11-23-24(35-15-34-23)12-21(17)28-25(18)31/h2-12H,13-15H2,1H3,(H,28,31)(H,29,32)
• InChIKey: VVZHGRLIKLIRGP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 92.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea (CID 3195037) is 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is COc1ccccc1NC(=O)N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?

The InChIKey is VVZHGRLIKLIRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-33-22-5-3-2-4-20(22)29-26(32)30(13-16-6-8-19(27)9-7-16)14-18-10-17-11-23-24(35-15-34-23)12-21(17)28-25(18)31/h2-12H,13-15H2,1H3,(H,28,31)(H,29,32).

What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea?

1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea has a molecular weight of 491.93 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]urea is sourced from PubChem (CID 3195037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).