(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C27H28ClN3O3 — CID 17018332

About (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17018332) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• PubChem CID: 17018332
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
• SMILES: CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1
• InChI: InChI=1S/C27H28ClN3O3/c1-2-6-27(33)31-17-15-30(16-18-31)24-12-9-21(19-23(24)28)29-26(32)14-11-22-10-13-25(34-22)20-7-4-3-5-8-20/h3-5,7-14,19H,2,6,15-18H2,1H3,(H,29,32)/b14-11+
• InChIKey: MLZWVMIVKQRZRR-SDNWHVSQSA-N
• XLogP: 5.70
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.70
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)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17018332) is (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is CCCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2Cl)CC1.

What is the InChIKey of (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

The InChIKey is MLZWVMIVKQRZRR-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-2-6-27(33)31-17-15-30(16-18-31)24-12-9-21(19-23(24)28)29-26(32)14-11-22-10-13-25(34-22)20-7-4-3-5-8-20/h3-5,7-14,19H,2,6,15-18H2,1H3,(H,29,32)/b14-11+.

What are the key properties of (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?

(E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 477.99 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17018332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).