1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate

C32H41F3O4 — CID 167334874

IUPAC1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate
SMILESC=CCC(C)(CC(C)(CCC(c1ccccc1)(c1ccccc1)C(C)CC)C(=O)OC)C(=O)OCC(F)(F)F
InChIInChI=1S/C32H41F3O4/c1-7-19-29(4,28(37)39-23-32(33,34)35)22-30(5,27(36)38-6)20-21-31(24(3)8-2,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h7,9-18,24H,1,8,19-23H2,2-6H3
InChIKeyUIFVQBLSDBDRIZ-UHFFFAOYSA-N
MW546.67 g/mol
LogP8.06
Rot. Bonds14

About 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate

1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate (PubChem CID 167334874) has the molecular formula C32H41F3O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate
PubChem CID167334874
Molecular FormulaC32H41F3O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate
SMILESC=CCC(C)(CC(C)(CCC(c1ccccc1)(c1ccccc1)C(C)CC)C(=O)OC)C(=O)OCC(F)(F)F
InChIInChI=1S/C32H41F3O4/c1-7-19-29(4,28(37)39-23-32(33,34)35)22-30(5,27(36)38-6)20-21-31(24(3)8-2,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h7,9-18,24H,1,8,19-23H2,2-6H3
InChIKeyUIFVQBLSDBDRIZ-UHFFFAOYSA-N
XLogP8.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate 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 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate (CID 167334874) is 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate is C=CCC(C)(CC(C)(CCC(c1ccccc1)(c1ccccc1)C(C)CC)C(=O)OC)C(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate?
The InChIKey is UIFVQBLSDBDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3O4/c1-7-19-29(4,28(37)39-23-32(33,34)35)22-30(5,27(36)38-6)20-21-31(24(3)8-2,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h7,9-18,24H,1,8,19-23H2,2-6H3.
What are the key properties of 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate?
1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate has a molecular weight of 546.67 g/mol, XLogP of 8.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(2,2,2-trifluoroethyl) 2,4-dimethyl-2-(4-methyl-3,3-diphenylhexyl)-4-prop-2-enylpentanedioate is sourced from PubChem (CID 167334874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).