3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea

C27H26ClN3O4 — CID 5225053

About 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea

3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea (PubChem CID 5225053) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea
• PubChem CID: 5225053
• Molecular Formula: C27H26ClN3O4
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.16
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea
• SMILES: COc1ccccc1CCN(C(=O)Nc1cccc(Cl)c1)C1CC(=O)N(c2ccc(C)cc2)C1=O
• InChI: InChI=1S/C27H26ClN3O4/c1-18-10-12-22(13-11-18)31-25(32)17-23(26(31)33)30(15-14-19-6-3-4-9-24(19)35-2)27(34)29-21-8-5-7-20(28)16-21/h3-13,16,23H,14-15,17H2,1-2H3,(H,29,34)
• InChIKey: KVBPCYGGIYQWGP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• 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	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea (CID 5225053) is 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea is COc1ccccc1CCN(C(=O)Nc1cccc(Cl)c1)C1CC(=O)N(c2ccc(C)cc2)C1=O.

What is the InChIKey of 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea?

The InChIKey is KVBPCYGGIYQWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-18-10-12-22(13-11-18)31-25(32)17-23(26(31)33)30(15-14-19-6-3-4-9-24(19)35-2)27(34)29-21-8-5-7-20(28)16-21/h3-13,16,23H,14-15,17H2,1-2H3,(H,29,34).

What are the key properties of 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea?

3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea has a molecular weight of 491.98 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-1-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]urea is sourced from PubChem (CID 5225053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).