(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide

C23H18Cl2N4O2 — CID 1395089

About (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide (PubChem CID 1395089) has the molecular formula C23H18Cl2N4O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
• PubChem CID: 1395089
• Molecular Formula: C23H18Cl2N4O2
• Molecular Weight: 453.33 g/mol
• Exact Mass: 452.08
• IUPAC Name: (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C
• InChI: InChI=1S/C23H18Cl2N4O2/c1-14-10-20-21(28-29(27-20)17-6-4-3-5-7-17)13-19(14)26-22(30)9-8-15-11-16(24)12-18(25)23(15)31-2/h3-13H,1-2H3,(H,26,30)/b9-8+
• InChIKey: BJICOCQELCUUNN-CMDGGOBGSA-N
• XLogP: 5.70
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.33
LogP ≤ 5	5.70
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 (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide?

The IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide (CID 1395089) is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C.

What is the InChIKey of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide?

The InChIKey is BJICOCQELCUUNN-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2/c1-14-10-20-21(28-29(27-20)17-6-4-3-5-7-17)13-19(14)26-22(30)9-8-15-11-16(24)12-18(25)23(15)31-2/h3-13H,1-2H3,(H,26,30)/b9-8+.

What are the key properties of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide?

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide has a molecular weight of 453.33 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(6-methyl-2-phenylbenzotriazol-5-yl)prop-2-enamide is sourced from PubChem (CID 1395089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).