(E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C27H26Cl3N3O3 — CID 43913588

About (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 43913588) has the molecular formula C27H26Cl3N3O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 43913588
• Molecular Formula: C27H26Cl3N3O3
• Molecular Weight: 546.88 g/mol
• Exact Mass: 545.10
• IUPAC Name: (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)CC1
• InChI: InChI=1S/C27H26Cl3N3O3/c1-17(2)27(35)33-14-12-32(13-15-33)23-9-6-18(28)16-22(23)31-25(34)11-8-19-7-10-24(36-19)20-4-3-5-21(29)26(20)30/h3-11,16-17H,12-15H2,1-2H3,(H,31,34)/b11-8+
• InChIKey: NMDDGWNAQUKRDD-DHZHZOJOSA-N
• XLogP: 6.86
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.88
LogP ≤ 5	6.86
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)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 43913588) is (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)CC1.

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

The InChIKey is NMDDGWNAQUKRDD-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H26Cl3N3O3/c1-17(2)27(35)33-14-12-32(13-15-33)23-9-6-18(28)16-22(23)31-25(34)11-8-19-7-10-24(36-19)20-4-3-5-21(29)26(20)30/h3-11,16-17H,12-15H2,1-2H3,(H,31,34)/b11-8+.

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

(E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 546.88 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 43913588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).