3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid

C12H15ClO4 — CID 117400359

IUPAC3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Cl)c(CC(C)(C)C(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-12(2,11(15)16)6-7-8(13)4-5-9(17-3)10(7)14/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyXPPYGLHQFLOJMW-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.71
Rot. Bonds4

About 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid

3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117400359) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
PubChem CID117400359
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc(Cl)c(CC(C)(C)C(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-12(2,11(15)16)6-7-8(13)4-5-9(17-3)10(7)14/h4-5,14H,6H2,1-3H3,(H,15,16)
InChIKeyXPPYGLHQFLOJMW-UHFFFAOYSA-N
XLogP2.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-chloro-2,3-dihydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117363746
3-(2-acetamido-6-chloro-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117482668
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(6-chloro-2,3,4-trimethoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487561
3-(5-chloro-2-fluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406133
3-(2-chloro-3,6-dimethoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462443
3-(5-methoxy-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117383405
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
3-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439277
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443307
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid (CID 117400359) is 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid is COc1ccc(Cl)c(CC(C)(C)C(=O)O)c1O.
What is the InChIKey of 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is XPPYGLHQFLOJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-12(2,11(15)16)6-7-8(13)4-5-9(17-3)10(7)14/h4-5,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid?
3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117400359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).