4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid

C20H21FO4 — CID 154714226

IUPAC4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid
SMILESCC(F)(CCOC(=O)c1ccc(-c2ccccc2)cc1)CCC(=O)O
InChIInChI=1S/C20H21FO4/c1-20(21,12-11-18(22)23)13-14-25-19(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,23)
InChIKeyISBLVOZIRDZPJU-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.49
Rot. Bonds8

About 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid

4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid (PubChem CID 154714226) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid.

Molecular Properties

Compound Name4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid
PubChem CID154714226
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid
SMILESCC(F)(CCOC(=O)c1ccc(-c2ccccc2)cc1)CCC(=O)O
InChIInChI=1S/C20H21FO4/c1-20(21,12-11-18(22)23)13-14-25-19(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,23)
InChIKeyISBLVOZIRDZPJU-UHFFFAOYSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
3-benzoyloxypropanoic acid
CID 21263483
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
4,4-dimethylpentanoic acid;ethyl benzoate
CID 70443031
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
1,1'-biphenyl;butyl benzoate
CID 67401065
2-hydroxyethyl 4-(2-phenylphenyl)benzoate
CID 139650323
4,4-dimethylpentyl benzoate
CID 138733970

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid?
The IUPAC name of 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid (CID 154714226) is 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid.
What is the SMILES notation for 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid?
The canonical SMILES for 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid is CC(F)(CCOC(=O)c1ccc(-c2ccccc2)cc1)CCC(=O)O.
What is the InChIKey of 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid?
The InChIKey is ISBLVOZIRDZPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-20(21,12-11-18(22)23)13-14-25-19(24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,23).
What are the key properties of 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid?
4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid has a molecular weight of 344.38 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-6-(4-phenylbenzoyl)oxyhexanoic acid is sourced from PubChem (CID 154714226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).