N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide

C29H21ClN2O4 — CID 17117642

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

N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide (PubChem CID 17117642) has the molecular formula C29H21ClN2O4 and a molecular weight of 496.95 g/mol. Its IUPAC name is N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide
• PubChem CID: 17117642
• Molecular Formula: C29H21ClN2O4
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.12
• IUPAC Name: N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide
• SMILES: Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C29H21ClN2O4/c1-18-16-22(10-13-24(18)32-29(34)27-17-20-4-2-3-5-25(20)36-27)31-28(33)15-12-23-11-14-26(35-23)19-6-8-21(30)9-7-19/h2-17H,1H3,(H,31,33)(H,32,34)/b15-12+
• InChIKey: MNNVJXZNEIELSV-NTCAYCPXSA-N
• XLogP: 7.56
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	7.56
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-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide (CID 17117642) is N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1cc2ccccc2o1.

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

The InChIKey is MNNVJXZNEIELSV-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H21ClN2O4/c1-18-16-22(10-13-24(18)32-29(34)27-17-20-4-2-3-5-25(20)36-27)31-28(33)15-12-23-11-14-26(35-23)19-6-8-21(30)9-7-19/h2-17H,1H3,(H,31,33)(H,32,34)/b15-12+.

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

N-[4-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 496.95 g/mol, XLogP of 7.56, 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-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-methylphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17117642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).