5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C21H21F3O4 — CID 91724341

IUPAC5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O4/c1-15(21(22,23)24)27-18(25)13-8-14-19(26)28-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,15,20H,8,13-14H2,1H3
InChIKeyMILBYQCYYWLDIQ-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.98
Rot. Bonds8

About 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91724341) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91724341
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OC(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H21F3O4/c1-15(21(22,23)24)27-18(25)13-8-14-19(26)28-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,15,20H,8,13-14H2,1H3
InChIKeyMILBYQCYYWLDIQ-UHFFFAOYSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate 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 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91724341) is 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OC(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is MILBYQCYYWLDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O4/c1-15(21(22,23)24)27-18(25)13-8-14-19(26)28-20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,15,20H,8,13-14H2,1H3.
What are the key properties of 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 394.39 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzhydryl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91724341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).