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

C32H28ClN3O3 — CID 17358594

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 17358594) has the molecular formula C32H28ClN3O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 17358594
• Molecular Formula: C32H28ClN3O3
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.18
• IUPAC Name: (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H28ClN3O3/c33-26-9-7-25(8-10-26)30-17-15-29(39-30)16-18-31(37)34-27-11-13-28(14-12-27)35-20-22-36(23-21-35)32(38)19-6-24-4-2-1-3-5-24/h1-19H,20-23H2,(H,34,37)/b18-16+,19-6+
• InChIKey: OMOGTZLICQBOCE-MXIIVLPDSA-N
• XLogP: 6.61
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	6.61
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 (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide (CID 17358594) is (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1.

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

The InChIKey is OMOGTZLICQBOCE-MXIIVLPDSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c33-26-9-7-25(8-10-26)30-17-15-29(39-30)16-18-31(37)34-27-11-13-28(14-12-27)35-20-22-36(23-21-35)32(38)19-6-24-4-2-1-3-5-24/h1-19H,20-23H2,(H,34,37)/b18-16+,19-6+.

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

(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 538.05 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 17358594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).