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

C33H30ClN3O3 — CID 17050142

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 17050142) has the molecular formula C33H30ClN3O3 and a molecular weight of 552.07 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 17050142
• Molecular Formula: C33H30ClN3O3
• Molecular Weight: 552.07 g/mol
• Exact Mass: 551.20
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCN(C(=O)/C=C/c5ccccc5)CC4)cc3)o2)cc1Cl
• InChI: InChI=1S/C33H30ClN3O3/c1-24-7-9-26(23-30(24)34)31-16-14-29(40-31)15-17-32(38)35-27-10-12-28(13-11-27)36-19-21-37(22-20-36)33(39)18-8-25-5-3-2-4-6-25/h2-18,23H,19-22H2,1H3,(H,35,38)/b17-15+,18-8+
• InChIKey: VXCGBKMTDDPZAE-JIFJIOTJSA-N
• XLogP: 6.92
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.07
LogP ≤ 5	6.92
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-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide (CID 17050142) is (E)-3-[5-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)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-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CCN(C(=O)/C=C/c5ccccc5)CC4)cc3)o2)cc1Cl.

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

The InChIKey is VXCGBKMTDDPZAE-JIFJIOTJSA-N. The full InChI is InChI=1S/C33H30ClN3O3/c1-24-7-9-26(23-30(24)34)31-16-14-29(40-31)15-17-32(38)35-27-10-12-28(13-11-27)36-19-21-37(22-20-36)33(39)18-8-25-5-3-2-4-6-25/h2-18,23H,19-22H2,1H3,(H,35,38)/b17-15+,18-8+.

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 552.07 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 17050142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).