5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid

C12H13FO5 — CID 117393487

IUPAC5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
SMILESCOc1c(F)cc(CCCC(=O)O)cc1C(=O)O
InChIInChI=1S/C12H13FO5/c1-18-11-8(12(16)17)5-7(6-9(11)13)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyHUXXQKHOCSJLDY-UHFFFAOYSA-N
MW256.23 g/mol
LogP1.94
Rot. Bonds6

About 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid

5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid (PubChem CID 117393487) has the molecular formula C12H13FO5 and a molecular weight of 256.23 g/mol. Its IUPAC name is 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
PubChem CID117393487
Molecular FormulaC12H13FO5
Molecular Weight256.23 g/mol
Exact Mass256.07
IUPAC Name5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
SMILESCOc1c(F)cc(CCCC(=O)O)cc1C(=O)O
InChIInChI=1S/C12H13FO5/c1-18-11-8(12(16)17)5-7(6-9(11)13)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyHUXXQKHOCSJLDY-UHFFFAOYSA-N
XLogP1.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
3-fluoro-5-(fluoromethyl)-2-methoxybenzoic acid
CID 84670427
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid
CID 117424318
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
1-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]ethanone
CID 84669284
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
CID 70316080

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid?
The IUPAC name of 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid (CID 117393487) is 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid is COc1c(F)cc(CCCC(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid?
The InChIKey is HUXXQKHOCSJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5/c1-18-11-8(12(16)17)5-7(6-9(11)13)3-2-4-10(14)15/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid?
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid has a molecular weight of 256.23 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 117393487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).