N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C29H25ClN4O6 — CID 17092844

About N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17092844) has the molecular formula C29H25ClN4O6 and a molecular weight of 560.99 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17092844
• Molecular Formula: C29H25ClN4O6
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.15
• IUPAC Name: N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
• InChI: InChI=1S/C29H25ClN4O6/c1-39-25-11-6-19(30)18-23(25)29(36)33-16-14-32(15-17-33)21-9-7-20(8-10-21)31-28(35)27-13-12-26(40-27)22-4-2-3-5-24(22)34(37)38/h2-13,18H,14-17H2,1H3,(H,31,35)
• InChIKey: UNCVBSJBWYUHGD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 118.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17092844) is N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1.

What is the InChIKey of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is UNCVBSJBWYUHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O6/c1-39-25-11-6-19(30)18-23(25)29(36)33-16-14-32(15-17-33)21-9-7-20(8-10-21)31-28(35)27-13-12-26(40-27)22-4-2-3-5-24(22)34(37)38/h2-13,18H,14-17H2,1H3,(H,31,35).

What are the key properties of N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 560.99 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17092844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).