N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide

C28H18Cl2N2O4 — CID 17319117

About N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide

N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 17319117) has the molecular formula C28H18Cl2N2O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 17319117
• Molecular Formula: C28H18Cl2N2O4
• Molecular Weight: 517.37 g/mol
• Exact Mass: 516.06
• IUPAC Name: N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C28H18Cl2N2O4/c29-22-6-3-5-21(27(22)30)24-14-12-20(35-24)13-15-26(33)31-18-8-10-19(11-9-18)32-28(34)25-16-17-4-1-2-7-23(17)36-25/h1-16H,(H,31,33)(H,32,34)/b15-13+
• InChIKey: QHLKITOBDXPLTD-FYWRMAATSA-N
• XLogP: 7.90
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
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 N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide (CID 17319117) is N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide is O=C(/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1.

What is the InChIKey of N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide?

The InChIKey is QHLKITOBDXPLTD-FYWRMAATSA-N. The full InChI is InChI=1S/C28H18Cl2N2O4/c29-22-6-3-5-21(27(22)30)24-14-12-20(35-24)13-15-26(33)31-18-8-10-19(11-9-18)32-28(34)25-16-17-4-1-2-7-23(17)36-25/h1-16H,(H,31,33)(H,32,34)/b15-13+.

What are the key properties of N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide?

N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 517.37 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17319117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).