3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid

C13H17ClO3 — CID 117395369

IUPAC3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
SMILESCOc1c(C)cc(C)c(Cl)c1CC(C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-7-5-8(2)12(17-4)10(11(7)14)6-9(3)13(15)16/h5,9H,6H2,1-4H3,(H,15,16)
InChIKeyGTDMAYYDTKVFNO-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.23
Rot. Bonds4

About 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid

3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid (PubChem CID 117395369) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
PubChem CID117395369
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
SMILESCOc1c(C)cc(C)c(Cl)c1CC(C)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-7-5-8(2)12(17-4)10(11(7)14)6-9(3)13(15)16/h5,9H,6H2,1-4H3,(H,15,16)
InChIKeyGTDMAYYDTKVFNO-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117400516
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)ethanol
CID 117306109
1-(2-chloro-5,6-dimethoxy-3-methylphenyl)propan-2-ol
CID 117363837
2-(3-chloro-2-methoxy-4,6-dimethylphenyl)acetic acid
CID 84692181
3-(4-chloro-3,5-difluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117416062
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918
3-(3-chloro-2,6-difluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 117416056
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918457

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid (CID 117395369) is 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid is COc1c(C)cc(C)c(Cl)c1CC(C)C(=O)O.
What is the InChIKey of 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid?
The InChIKey is GTDMAYYDTKVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-7-5-8(2)12(17-4)10(11(7)14)6-9(3)13(15)16/h5,9H,6H2,1-4H3,(H,15,16).
What are the key properties of 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid?
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117395369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).