3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid

C15H21FO3 — CID 117424550

IUPAC3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc(F)c1C(C)C
InChIInChI=1S/C15H21FO3/c1-9(2)14-11(16)6-10(7-12(14)19-5)15(3,4)8-13(17)18/h6-7,9H,8H2,1-5H3,(H,17,18)
InChIKeyCNBRVSXUBFTPFD-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.71
Rot. Bonds5

About 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid

3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid (PubChem CID 117424550) has the molecular formula C15H21FO3 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
PubChem CID117424550
Molecular FormulaC15H21FO3
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
SMILESCOc1cc(C(C)(C)CC(=O)O)cc(F)c1C(C)C
InChIInChI=1S/C15H21FO3/c1-9(2)14-11(16)6-10(7-12(14)19-5)15(3,4)8-13(17)18/h6-7,9H,8H2,1-5H3,(H,17,18)
InChIKeyCNBRVSXUBFTPFD-UHFFFAOYSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-difluoro-4-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117471936
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
3-(7-methoxy-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117383587
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(3-fluoro-4-hydroxyphenyl)-3-methylbutanoic acid
CID 117302907
3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407550
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)propan-2-ol
CID 117325737
3-[5-(1-fluoroethyl)-2-methoxyphenyl]-3-methylbutanoic acid
CID 117389154
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117424461

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid (CID 117424550) is 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid is COc1cc(C(C)(C)CC(=O)O)cc(F)c1C(C)C.
What is the InChIKey of 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid?
The InChIKey is CNBRVSXUBFTPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO3/c1-9(2)14-11(16)6-10(7-12(14)19-5)15(3,4)8-13(17)18/h6-7,9H,8H2,1-5H3,(H,17,18).
What are the key properties of 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid?
3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid has a molecular weight of 268.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117424550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).