5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid

C12H13FO4 — CID 117352745

IUPAC5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1CCCC(=O)O
InChIInChI=1S/C12H13FO4/c1-7-5-10(13)9(12(16)17)6-8(7)3-2-4-11(14)15/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyHENWLRKQBITSRT-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.24
Rot. Bonds5

About 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid

5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid (PubChem CID 117352745) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
PubChem CID117352745
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1CCCC(=O)O
InChIInChI=1S/C12H13FO4/c1-7-5-10(13)9(12(16)17)6-8(7)3-2-4-11(14)15/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyHENWLRKQBITSRT-UHFFFAOYSA-N
XLogP2.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-carboxyethyl)-2-fluoro-4-methylbenzoic acid
CID 117324857
4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
CID 117357987
5-(4-aminobutyl)-4-fluoro-2-methylbenzoic acid
CID 117323433
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
4-(2-methyl-4-methylsulfonylphenyl)butanoic acid
CID 117394411
4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid
CID 117300398
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid?
The IUPAC name of 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid (CID 117352745) is 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid.
What is the SMILES notation for 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid?
The canonical SMILES for 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)cc1CCCC(=O)O.
What is the InChIKey of 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid?
The InChIKey is HENWLRKQBITSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-7-5-10(13)9(12(16)17)6-8(7)3-2-4-11(14)15/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid?
5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 117352745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).