3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid

C13H17ClO3 — CID 117395239

IUPAC3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(C)ccc(CC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C13H17ClO3/c1-8-5-6-9(10(14)11(8)17-4)7-13(2,3)12(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyWXGDVACJYXBAKF-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.31
Rot. Bonds4

About 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid

3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117395239) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117395239
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
SMILESCOc1c(C)ccc(CC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C13H17ClO3/c1-8-5-6-9(10(14)11(8)17-4)7-13(2,3)12(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyWXGDVACJYXBAKF-UHFFFAOYSA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-hydroxy-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117348985
3-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117439274
3-(4-chloro-3-hydroxy-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117400353
3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117326132
3-(3-chloro-4,5-dimethoxy-2-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462457
3-(2-chloro-3,6-dimethoxy-4-methylphenyl)-2,2-dimethylpropanoic acid
CID 117462443
3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
(2-chloro-3-methoxy-4-methylphenyl)methanamine
CID 83828901
3-(4-bromo-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117487920
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443311
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117443306
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid (CID 117395239) is 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid is COc1c(C)ccc(CC(C)(C)C(=O)O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is WXGDVACJYXBAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8-5-6-9(10(14)11(8)17-4)7-13(2,3)12(15)16/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid?
3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methoxy-4-methylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117395239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).