1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea

C35H28ClFN4O2 — CID 42721265

About 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea

1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea (PubChem CID 42721265) has the molecular formula C35H28ClFN4O2 and a molecular weight of 591.09 g/mol. Its IUPAC name is 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
• PubChem CID: 42721265
• Molecular Formula: C35H28ClFN4O2
• Molecular Weight: 591.09 g/mol
• Exact Mass: 590.19
• IUPAC Name: 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(Cc1ccccc1)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C35H28ClFN4O2/c1-2-32(33-38-31-17-9-8-16-27(31)34(42)41(33)25-19-20-29(37)28(36)21-25)40(22-23-11-4-3-5-12-23)35(43)39-30-18-10-14-24-13-6-7-15-26(24)30/h3-21,32H,2,22H2,1H3,(H,39,43)
• InChIKey: MXVCPGHJBHGNDO-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.09
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea (CID 42721265) is 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(Cc1ccccc1)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea?

The InChIKey is MXVCPGHJBHGNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClFN4O2/c1-2-32(33-38-31-17-9-8-16-27(31)34(42)41(33)25-19-20-29(37)28(36)21-25)40(22-23-11-4-3-5-12-23)35(43)39-30-18-10-14-24-13-6-7-15-26(24)30/h3-21,32H,2,22H2,1H3,(H,39,43).

What are the key properties of 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea?

1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea has a molecular weight of 591.09 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 42721265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).