4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide

C26H31Cl2N3O3 — CID 42718493

About 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide

4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide (PubChem CID 42718493) has the molecular formula C26H31Cl2N3O3 and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
• PubChem CID: 42718493
• Molecular Formula: C26H31Cl2N3O3
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.17
• IUPAC Name: 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide
• SMILES: COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)CCCCl)nc3cc(Cl)ccc3c2=O)cc1
• InChI: InChI=1S/C26H31Cl2N3O3/c1-17(2)13-15-30(24(32)6-5-14-27)18(3)25-29-23-16-19(28)7-12-22(23)26(33)31(25)20-8-10-21(34-4)11-9-20/h7-12,16-18H,5-6,13-15H2,1-4H3
• InChIKey: HEIKUCCCMYFIOS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide?

The IUPAC name of 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide (CID 42718493) is 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide.

What is the SMILES notation for 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide?

The canonical SMILES for 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide is COc1ccc(-n2c(C(C)N(CCC(C)C)C(=O)CCCCl)nc3cc(Cl)ccc3c2=O)cc1.

What is the InChIKey of 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide?

The InChIKey is HEIKUCCCMYFIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O3/c1-17(2)13-15-30(24(32)6-5-14-27)18(3)25-29-23-16-19(28)7-12-22(23)26(33)31(25)20-8-10-21(34-4)11-9-20/h7-12,16-18H,5-6,13-15H2,1-4H3.

What are the key properties of 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide?

4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide has a molecular weight of 504.46 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 42718493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).