2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide

C31H28ClN3O5 — CID 42721670

About 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide

2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 42721670) has the molecular formula C31H28ClN3O5 and a molecular weight of 558.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 42721670
• Molecular Formula: C31H28ClN3O5
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.17
• IUPAC Name: 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CCOc1ccc(-n2c(C(C)N(Cc3ccco3)C(=O)COc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C31H28ClN3O5/c1-3-38-24-16-12-23(13-17-24)35-30(33-28-9-5-4-8-27(28)31(35)37)21(2)34(19-26-7-6-18-39-26)29(36)20-40-25-14-10-22(32)11-15-25/h4-18,21H,3,19-20H2,1-2H3
• InChIKey: FOZHLAZIOVFILX-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide (CID 42721670) is 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide is CCOc1ccc(-n2c(C(C)N(Cc3ccco3)C(=O)COc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is FOZHLAZIOVFILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O5/c1-3-38-24-16-12-23(13-17-24)35-30(33-28-9-5-4-8-27(28)31(35)37)21(2)34(19-26-7-6-18-39-26)29(36)20-40-25-14-10-22(32)11-15-25/h4-18,21H,3,19-20H2,1-2H3.

What are the key properties of 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide?

2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 558.03 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 42721670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).