(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide

C27H20Cl2N4O3 — CID 17318977

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide (PubChem CID 17318977) has the molecular formula C27H20Cl2N4O3 and a molecular weight of 519.39 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide
• PubChem CID: 17318977
• Molecular Formula: C27H20Cl2N4O3
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.09
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide
• SMILES: COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1
• InChI: InChI=1S/C27H20Cl2N4O3/c1-16-11-24-25(32-33(31-24)20-3-5-21(35-2)6-4-20)15-23(16)30-27(34)10-8-22-7-9-26(36-22)17-12-18(28)14-19(29)13-17/h3-15H,1-2H3,(H,30,34)/b10-8+
• InChIKey: VREJBWZFELQRPP-CSKARUKUSA-N
• XLogP: 6.96
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide (CID 17318977) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide is COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(-c5cc(Cl)cc(Cl)c5)o4)cc3n2)cc1.

What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide?

The InChIKey is VREJBWZFELQRPP-CSKARUKUSA-N. The full InChI is InChI=1S/C27H20Cl2N4O3/c1-16-11-24-25(32-33(31-24)20-3-5-21(35-2)6-4-20)15-23(16)30-27(34)10-8-22-7-9-26(36-22)17-12-18(28)14-19(29)13-17/h3-15H,1-2H3,(H,30,34)/b10-8+.

What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide?

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide has a molecular weight of 519.39 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]prop-2-enamide is sourced from PubChem (CID 17318977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).