2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate

C38H31Cl3O2 — CID 5235314

IUPAC2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate
SMILESC=CC(c1ccccc1)C(C)(OC(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C38H31Cl3O2/c1-3-35(27-10-6-4-7-11-27)37(2,28-12-8-5-9-13-28)43-36(42)26-38(29-14-20-32(39)21-15-29,30-16-22-33(40)23-17-30)31-18-24-34(41)25-19-31/h3-25,35H,1,26H2,2H3
InChIKeyIDANJHYNDRRSBF-UHFFFAOYSA-N
MW626.02 g/mol
LogP10.80
Rot. Bonds10

About 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate

2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate (PubChem CID 5235314) has the molecular formula C38H31Cl3O2 and a molecular weight of 626.02 g/mol. Its IUPAC name is 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate
PubChem CID5235314
Molecular FormulaC38H31Cl3O2
Molecular Weight626.02 g/mol
Exact Mass624.14
IUPAC Name2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate
SMILESC=CC(c1ccccc1)C(C)(OC(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C38H31Cl3O2/c1-3-35(27-10-6-4-7-11-27)37(2,28-12-8-5-9-13-28)43-36(42)26-38(29-14-20-32(39)21-15-29,30-16-22-33(40)23-17-30)31-18-24-34(41)25-19-31/h3-25,35H,1,26H2,2H3
InChIKeyIDANJHYNDRRSBF-UHFFFAOYSA-N
XLogP10.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.02
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate?
The IUPAC name of 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate (CID 5235314) is 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate.
What is the SMILES notation for 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate?
The canonical SMILES for 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate is C=CC(c1ccccc1)C(C)(OC(=O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate?
The InChIKey is IDANJHYNDRRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl3O2/c1-3-35(27-10-6-4-7-11-27)37(2,28-12-8-5-9-13-28)43-36(42)26-38(29-14-20-32(39)21-15-29,30-16-22-33(40)23-17-30)31-18-24-34(41)25-19-31/h3-25,35H,1,26H2,2H3.
What are the key properties of 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate?
2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate has a molecular weight of 626.02 g/mol, XLogP of 10.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenylpent-4-en-2-yl 3,3,3-tris(4-chlorophenyl)propanoate is sourced from PubChem (CID 5235314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).