3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid

C12H14ClFO4 — CID 117443317

IUPAC3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1c(O)cc(F)c(Cl)c1C(C)(C)CC(=O)O
InChIInChI=1S/C12H14ClFO4/c1-12(2,5-8(16)17)9-10(13)6(14)4-7(15)11(9)18-3/h4,15H,5H2,1-3H3,(H,16,17)
InChIKeyNTKAWKSTXNMDTG-UHFFFAOYSA-N
MW276.69 g/mol
LogP2.95
Rot. Bonds4

About 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid

3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 117443317) has the molecular formula C12H14ClFO4 and a molecular weight of 276.69 g/mol. Its IUPAC name is 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
PubChem CID117443317
Molecular FormulaC12H14ClFO4
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1c(O)cc(F)c(Cl)c1C(C)(C)CC(=O)O
InChIInChI=1S/C12H14ClFO4/c1-12(2,5-8(16)17)9-10(13)6(14)4-7(15)11(9)18-3/h4,15H,5H2,1-3H3,(H,16,17)
InChIKeyNTKAWKSTXNMDTG-UHFFFAOYSA-N
XLogP2.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443307
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
CID 117462487
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117395339
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
3-(3-chloro-4-methoxy-2,6-dimethylphenyl)-3-methylbutanoic acid
CID 117430031
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(3-hydroxy-2-methoxy-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 117419951

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid (CID 117443317) is 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid is COc1c(O)cc(F)c(Cl)c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is NTKAWKSTXNMDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4/c1-12(2,5-8(16)17)9-10(13)6(14)4-7(15)11(9)18-3/h4,15H,5H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid?
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 276.69 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117443317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).