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

C30H26ClN3O3 — CID 17358518

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

5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 17358518) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
• PubChem CID: 17358518
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: 5-(4-chlorophenyl)-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(-c2ccc(Cl)cc2)o1
• InChI: InChI=1S/C30H26ClN3O3/c31-24-9-7-23(8-10-24)27-15-16-28(37-27)30(36)32-25-11-13-26(14-12-25)33-18-20-34(21-19-33)29(35)17-6-22-4-2-1-3-5-22/h1-17H,18-21H2,(H,32,36)/b17-6+
• InChIKey: SLVDCDHBSMSVFF-UBKPWBPPSA-N
• XLogP: 6.21
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide (CID 17358518) is 5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-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(-c2ccc(Cl)cc2)o1.

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

The InChIKey is SLVDCDHBSMSVFF-UBKPWBPPSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c31-24-9-7-23(8-10-24)27-15-16-28(37-27)30(36)32-25-11-13-26(14-12-25)33-18-20-34(21-19-33)29(35)17-6-22-4-2-1-3-5-22/h1-17H,18-21H2,(H,32,36)/b17-6+.

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

5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17358518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).