2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide

C31H27ClN4O5 — CID 3343072

About 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide

2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide (PubChem CID 3343072) has the molecular formula C31H27ClN4O5 and a molecular weight of 571.03 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide
• PubChem CID: 3343072
• Molecular Formula: C31H27ClN4O5
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide
• SMILES: CCc1ccc(-n2c(C(CC)N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])cc3Cl)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C31H27ClN4O5/c1-3-20-11-13-21(14-12-20)35-29(33-27-10-6-5-9-25(27)31(35)38)28(4-2)34(19-23-8-7-17-41-23)30(37)24-16-15-22(36(39)40)18-26(24)32/h5-18,28H,3-4,19H2,1-2H3
• InChIKey: IPYGLMRTZMHCPR-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 111.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide (CID 3343072) is 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide is CCc1ccc(-n2c(C(CC)N(Cc3ccco3)C(=O)c3ccc([N+](=O)[O-])cc3Cl)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide?

The InChIKey is IPYGLMRTZMHCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O5/c1-3-20-11-13-21(14-12-20)35-29(33-27-10-6-5-9-25(27)31(35)38)28(4-2)34(19-23-8-7-17-41-23)30(37)24-16-15-22(36(39)40)18-26(24)32/h5-18,28H,3-4,19H2,1-2H3.

What are the key properties of 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide?

2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide has a molecular weight of 571.03 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(furan-2-ylmethyl)-4-nitrobenzamide is sourced from PubChem (CID 3343072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).