3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea

C35H28Cl2N4O2 — CID 4553734

About 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea

3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea (PubChem CID 4553734) has the molecular formula C35H28Cl2N4O2 and a molecular weight of 607.54 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
• PubChem CID: 4553734
• Molecular Formula: C35H28Cl2N4O2
• Molecular Weight: 607.54 g/mol
• Exact Mass: 606.16
• IUPAC Name: 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
• SMILES: CC(c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)N(CCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C35H28Cl2N4O2/c1-23(40(20-19-24-9-3-2-4-10-24)35(43)38-27-16-18-30(36)31(37)22-27)33-39-32-14-8-7-13-29(32)34(42)41(33)28-17-15-25-11-5-6-12-26(25)21-28/h2-18,21-23H,19-20H2,1H3,(H,38,43)
• InChIKey: ZRPDGCIFHNRHGY-UHFFFAOYSA-N
• XLogP: 8.68
• 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	607.54
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?

The IUPAC name of 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea (CID 4553734) is 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?

The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea is CC(c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)N(CCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?

The InChIKey is ZRPDGCIFHNRHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Cl2N4O2/c1-23(40(20-19-24-9-3-2-4-10-24)35(43)38-27-16-18-30(36)31(37)22-27)33-39-32-14-8-7-13-29(32)34(42)41(33)28-17-15-25-11-5-6-12-26(25)21-28/h2-18,21-23H,19-20H2,1H3,(H,38,43).

What are the key properties of 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea?

3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea has a molecular weight of 607.54 g/mol, XLogP of 8.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-1-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 4553734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).