1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid

C12H13FO4 — CID 117352802

IUPAC1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)cc(F)c1O
InChIInChI=1S/C12H13FO4/c1-17-9-6-7(5-8(13)10(9)14)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyFZFGVHRYOQLTQA-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid

1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117352802) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
PubChem CID117352802
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)cc(F)c1O
InChIInChI=1S/C12H13FO4/c1-17-9-6-7(5-8(13)10(9)14)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyFZFGVHRYOQLTQA-UHFFFAOYSA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
CID 117423995
1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117474947
1-(4-chloro-3-fluoro-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117363594
1-(3-hydroxy-4,5-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117383430
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-(2-fluoro-4-methoxy-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 117348898
1-(2-fluoro-3-hydroxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352800
1-(3-chloro-5-fluoro-4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 117333149
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
4-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-6-methoxyphenol
CID 117323546

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid (CID 117352802) is 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCC2)cc(F)c1O.
What is the InChIKey of 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is FZFGVHRYOQLTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-17-9-6-7(5-8(13)10(9)14)12(11(15)16)3-2-4-12/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid?
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 240.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117352802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).