2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide

C26H17Cl3N2O3 — CID 17117694

About 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide

2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide (PubChem CID 17117694) has the molecular formula C26H17Cl3N2O3 and a molecular weight of 511.79 g/mol. Its IUPAC name is 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide
• PubChem CID: 17117694
• Molecular Formula: C26H17Cl3N2O3
• Molecular Weight: 511.79 g/mol
• Exact Mass: 510.03
• IUPAC Name: 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide
• SMILES: O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(NC(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C26H17Cl3N2O3/c27-17-12-16(13-18(28)14-17)24-10-8-21(34-24)9-11-25(32)30-19-4-3-5-20(15-19)31-26(33)22-6-1-2-7-23(22)29/h1-15H,(H,30,32)(H,31,33)/b11-9+
• InChIKey: GGIOKRRWCKPYJJ-PKNBQFBNSA-N
• XLogP: 7.81
• TPSA: 71.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.79
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide (CID 17117694) is 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1cccc(NC(=O)c2ccccc2Cl)c1.

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

The InChIKey is GGIOKRRWCKPYJJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H17Cl3N2O3/c27-17-12-16(13-18(28)14-17)24-10-8-21(34-24)9-11-25(32)30-19-4-3-5-20(15-19)31-26(33)22-6-1-2-7-23(22)29/h1-15H,(H,30,32)(H,31,33)/b11-9+.

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

2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide has a molecular weight of 511.79 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide is sourced from PubChem (CID 17117694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).