3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C25H27Cl2N3O2 — CID 4617419

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 4617419) has the molecular formula C25H27Cl2N3O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
• PubChem CID: 4617419
• Molecular Formula: C25H27Cl2N3O2
• Molecular Weight: 472.42 g/mol
• Exact Mass: 471.15
• IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
• SMILES: CC(C)(C)c1cc(C=C(C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C25H27Cl2N3O2/c1-24(2,3)18-9-15(10-19(23(18)32)25(4,5)6)11-21(30-14-28-13-29-30)22(31)17-8-7-16(26)12-20(17)27/h7-14,32H,1-6H3
• InChIKey: NIPRJEQJYKBYTD-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.42
LogP ≤ 5	6.77
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 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?

The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 4617419) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?

The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is CC(C)(C)c1cc(C=C(C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc(C(C)(C)C)c1O.

What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?

The InChIKey is NIPRJEQJYKBYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O2/c1-24(2,3)18-9-15(10-19(23(18)32)25(4,5)6)11-21(30-14-28-13-29-30)22(31)17-8-7-16(26)12-20(17)27/h7-14,32H,1-6H3.

What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 472.42 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 4617419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).