ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate

C29H36ClN3O4 — CID 3917879

About ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate

ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate (PubChem CID 3917879) has the molecular formula C29H36ClN3O4 and a molecular weight of 526.08 g/mol. Its IUPAC name is ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate
• PubChem CID: 3917879
• Molecular Formula: C29H36ClN3O4
• Molecular Weight: 526.08 g/mol
• Exact Mass: 525.24
• IUPAC Name: ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate
• SMILES: CCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
• InChI: InChI=1S/C29H36ClN3O4/c1-5-7-8-11-19-32(26(34)17-18-27(35)37-6-2)21(4)28-31-24-15-10-9-13-22(24)29(36)33(28)25-16-12-14-23(30)20(25)3/h9-10,12-16,21H,5-8,11,17-19H2,1-4H3
• InChIKey: GLTQGJQOVSEBGO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate (CID 3917879) is ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate is CCCCCCN(C(=O)CCC(=O)OCC)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C.

What is the InChIKey of ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate?

The InChIKey is GLTQGJQOVSEBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O4/c1-5-7-8-11-19-32(26(34)17-18-27(35)37-6-2)21(4)28-31-24-15-10-9-13-22(24)29(36)33(28)25-16-12-14-23(30)20(25)3/h9-10,12-16,21H,5-8,11,17-19H2,1-4H3.

What are the key properties of ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate?

ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate has a molecular weight of 526.08 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl-hexylamino]-4-oxobutanoate is sourced from PubChem (CID 3917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).