N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C26H17Cl3N4O2 — CID 4555337

About N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 4555337) has the molecular formula C26H17Cl3N4O2 and a molecular weight of 523.81 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 4555337
• Molecular Formula: C26H17Cl3N4O2
• Molecular Weight: 523.81 g/mol
• Exact Mass: 522.04
• IUPAC Name: N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: Cc1ccc(-n2nc3ccc(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)cc1Cl
• InChI: InChI=1S/C26H17Cl3N4O2/c1-15-5-7-17(14-21(15)28)33-31-22-10-6-16(13-23(22)32-33)30-25(34)12-9-18-8-11-24(35-18)19-3-2-4-20(27)26(19)29/h2-14H,1H3,(H,30,34)
• InChIKey: REQSMNLXTWBATF-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.81
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 4555337) is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-n2nc3ccc(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)cc3n2)cc1Cl.

What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is REQSMNLXTWBATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl3N4O2/c1-15-5-7-17(14-21(15)28)33-31-22-10-6-16(13-23(22)32-33)30-25(34)12-9-18-8-11-24(35-18)19-3-2-4-20(27)26(19)29/h2-14H,1H3,(H,30,34).

What are the key properties of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?

N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 523.81 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 4555337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).