4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

C29H24BrN3O4 — CID 42722364

About 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide

4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (PubChem CID 42722364) has the molecular formula C29H24BrN3O4 and a molecular weight of 558.43 g/mol. Its IUPAC name is 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
• PubChem CID: 42722364
• Molecular Formula: C29H24BrN3O4
• Molecular Weight: 558.43 g/mol
• Exact Mass: 557.10
• IUPAC Name: 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
• SMILES: COc1ccccc1-n1c(C(C)N(Cc2ccco2)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C29H24BrN3O4/c1-19(32(18-22-8-7-17-37-22)28(34)20-13-15-21(30)16-14-20)27-31-24-10-4-3-9-23(24)29(35)33(27)25-11-5-6-12-26(25)36-2/h3-17,19H,18H2,1-2H3
• InChIKey: AFPOPBUHONFESL-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 77.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The IUPAC name of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide (CID 42722364) is 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The canonical SMILES for 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is COc1ccccc1-n1c(C(C)N(Cc2ccco2)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O.

What is the InChIKey of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

The InChIKey is AFPOPBUHONFESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3O4/c1-19(32(18-22-8-7-17-37-22)28(34)20-13-15-21(30)16-14-20)27-31-24-10-4-3-9-23(24)29(35)33(27)25-11-5-6-12-26(25)36-2/h3-17,19H,18H2,1-2H3.

What are the key properties of 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide?

4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide has a molecular weight of 558.43 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(furan-2-ylmethyl)-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide is sourced from PubChem (CID 42722364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).