(4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate

C21H21FO4 — CID 13423273

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OC1C(=O)OCC1(C)C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H21FO4/c1-13(19(23)26-18-20(24)25-12-21(18,2)3)15-9-10-16(17(22)11-15)14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3
InChIKeyKLLACFDLCAKBTR-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.09
Rot. Bonds4

About (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate

(4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 13423273) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID13423273
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OC1C(=O)OCC1(C)C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H21FO4/c1-13(19(23)26-18-20(24)25-12-21(18,2)3)15-9-10-16(17(22)11-15)14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3
InChIKeyKLLACFDLCAKBTR-UHFFFAOYSA-N
XLogP4.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate (CID 13423273) is (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OC1C(=O)OCC1(C)C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is KLLACFDLCAKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-13(19(23)26-18-20(24)25-12-21(18,2)3)15-9-10-16(17(22)11-15)14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate?
(4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 356.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 13423273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).