[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate

C31H25N3O5 — CID 4681017

About [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (PubChem CID 4681017) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
• PubChem CID: 4681017
• Molecular Formula: C31H25N3O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.18
• IUPAC Name: [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
• SMILES: Cc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1
• InChI: InChI=1S/C31H25N3O5/c1-19-7-14-28-26(15-19)27(31(36)39-18-30(35)23-5-4-6-25(16-23)34(37)38)17-29(32-28)22-10-12-24(13-11-22)33-20(2)8-9-21(33)3/h4-17H,18H2,1-3H3
• InChIKey: YPFOCPPVXLISIY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 104.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?

The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate (CID 4681017) is [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate.

What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?

The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is Cc1ccc2nc(-c3ccc(-n4c(C)ccc4C)cc3)cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c2c1.

What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?

The InChIKey is YPFOCPPVXLISIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-19-7-14-28-26(15-19)27(31(36)39-18-30(35)23-5-4-6-25(16-23)34(37)38)17-29(32-28)22-10-12-24(13-11-22)33-20(2)8-9-21(33)3/h4-17H,18H2,1-3H3.

What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate?

[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate has a molecular weight of 519.56 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 4681017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).