2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one

C30H30ClN5O5 — CID 42717280

About 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one

2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one (PubChem CID 42717280) has the molecular formula C30H30ClN5O5 and a molecular weight of 576.05 g/mol. Its IUPAC name is 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one
• PubChem CID: 42717280
• Molecular Formula: C30H30ClN5O5
• Molecular Weight: 576.05 g/mol
• Exact Mass: 575.19
• IUPAC Name: 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one
• SMILES: CCOc1ccc(-n2c(C(CC)N3CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C30H30ClN5O5/c1-3-26(33-15-17-34(18-16-33)29(37)20-9-14-24(31)27(19-20)36(39)40)28-32-25-8-6-5-7-23(25)30(38)35(28)21-10-12-22(13-11-21)41-4-2/h5-14,19,26H,3-4,15-18H2,1-2H3
• InChIKey: YJFBCNOSOHLNRE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 110.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.05
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one?

The IUPAC name of 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one (CID 42717280) is 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one.

What is the SMILES notation for 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one?

The canonical SMILES for 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one is CCOc1ccc(-n2c(C(CC)N3CCN(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one?

The InChIKey is YJFBCNOSOHLNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O5/c1-3-26(33-15-17-34(18-16-33)29(37)20-9-14-24(31)27(19-20)36(39)40)28-32-25-8-6-5-7-23(25)30(38)35(28)21-10-12-22(13-11-21)41-4-2/h5-14,19,26H,3-4,15-18H2,1-2H3.

What are the key properties of 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one?

2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one has a molecular weight of 576.05 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-chloro-3-nitrobenzoyl)piperazin-1-yl]propyl]-3-(4-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 42717280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).