3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid

C17H17FO2 — CID 142366462

IUPAC3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C(C)C)c1F
InChIInChI=1S/C17H17FO2/c1-10(2)15-9-14(7-11(3)16(15)18)12-5-4-6-13(8-12)17(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyYWIUBXNUDQCJDN-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.62
Rot. Bonds3

About 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid

3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid (PubChem CID 142366462) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid
PubChem CID142366462
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid
SMILESCc1cc(-c2cccc(C(=O)O)c2)cc(C(C)C)c1F
InChIInChI=1S/C17H17FO2/c1-10(2)15-9-14(7-11(3)16(15)18)12-5-4-6-13(8-12)17(19)20/h4-10H,1-3H3,(H,19,20)
InChIKeyYWIUBXNUDQCJDN-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(2,6-difluoro-3-methylphenyl)benzoic acid
CID 82822076
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]benzoic acid
CID 23134397
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
CID 138046644
3-[(2-fluoro-4-methyl-5-propan-2-ylphenyl)diazenyl]benzoic acid
CID 157392688
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid?
The IUPAC name of 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid (CID 142366462) is 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid.
What is the SMILES notation for 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid?
The canonical SMILES for 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid is Cc1cc(-c2cccc(C(=O)O)c2)cc(C(C)C)c1F.
What is the InChIKey of 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid?
The InChIKey is YWIUBXNUDQCJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-10(2)15-9-14(7-11(3)16(15)18)12-5-4-6-13(8-12)17(19)20/h4-10H,1-3H3,(H,19,20).
What are the key properties of 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid?
3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid has a molecular weight of 272.32 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methyl-5-propan-2-ylphenyl)benzoic acid is sourced from PubChem (CID 142366462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).