(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate

C21H23FO4 — CID 14302448

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCC1COC(C)(C)O1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H23FO4/c1-14(20(23)24-12-17-13-25-21(2,3)26-17)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-11,14,17H,12-13H2,1-3H3
InChIKeyIFYIHUNZBIUOLR-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.29
Rot. Bonds5

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 14302448) has the molecular formula C21H23FO4 and a molecular weight of 358.41 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID14302448
Molecular FormulaC21H23FO4
Molecular Weight358.41 g/mol
Exact Mass358.16
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCC1COC(C)(C)O1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H23FO4/c1-14(20(23)24-12-17-13-25-21(2,3)26-17)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-11,14,17H,12-13H2,1-3H3
InChIKeyIFYIHUNZBIUOLR-UHFFFAOYSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)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 (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 14302448) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCC1COC(C)(C)O1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is IFYIHUNZBIUOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO4/c1-14(20(23)24-12-17-13-25-21(2,3)26-17)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-11,14,17H,12-13H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 358.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 14302448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).