5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide

C30H26N4O5 — CID 17358253

About 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide

5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17358253) has the molecular formula C30H26N4O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
• PubChem CID: 17358253
• Molecular Formula: C30H26N4O5
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.19
• IUPAC Name: 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C30H26N4O5/c35-29(17-10-22-6-2-1-3-7-22)33-20-18-32(19-21-33)24-13-11-23(12-14-24)31-30(36)28-16-15-27(39-28)25-8-4-5-9-26(25)34(37)38/h1-17H,18-21H2,(H,31,36)/b17-10+
• InChIKey: WBQIJCHYFUNUBK-LICLKQGHSA-N
• XLogP: 5.47
• TPSA: 108.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17358253) is 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide?

The InChIKey is WBQIJCHYFUNUBK-LICLKQGHSA-N. The full InChI is InChI=1S/C30H26N4O5/c35-29(17-10-22-6-2-1-3-7-22)33-20-18-32(19-21-33)24-13-11-23(12-14-24)31-30(36)28-16-15-27(39-28)25-8-4-5-9-26(25)34(37)38/h1-17H,18-21H2,(H,31,36)/b17-10+.

What are the key properties of 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide?

5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17358253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).