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

C32H26Cl2FN3O3 — CID 43913796

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

(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 43913796) has the molecular formula C32H26Cl2FN3O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 43913796
• Molecular Formula: C32H26Cl2FN3O3
• Molecular Weight: 590.48 g/mol
• Exact Mass: 589.13
• IUPAC Name: (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)Nc1cc(Cl)ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C32H26Cl2FN3O3/c33-24-8-12-29(37-16-18-38(19-17-37)32(40)15-6-22-4-2-1-3-5-22)28(21-24)36-31(39)14-10-25-9-13-30(41-25)23-7-11-27(35)26(34)20-23/h1-15,20-21H,16-19H2,(H,36,39)/b14-10+,15-6+
• InChIKey: SPUTVOVLLLSXNU-UTAOHBQKSA-N
• XLogP: 7.41
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide (CID 43913796) is (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[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-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)Nc1cc(Cl)ccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1.

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

The InChIKey is SPUTVOVLLLSXNU-UTAOHBQKSA-N. The full InChI is InChI=1S/C32H26Cl2FN3O3/c33-24-8-12-29(37-16-18-38(19-17-37)32(40)15-6-22-4-2-1-3-5-22)28(21-24)36-31(39)14-10-25-9-13-30(41-25)23-7-11-27(35)26(34)20-23/h1-15,20-21H,16-19H2,(H,36,39)/b14-10+,15-6+.

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

(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 590.48 g/mol, XLogP of 7.41, 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-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 43913796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).