2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid

C12H15ClO4 — CID 117400479

IUPAC2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(C(C)C(=O)O)c(C)c1OC
InChIInChI=1S/C12H15ClO4/c1-6-8(7(2)12(14)15)5-9(13)11(17-4)10(6)16-3/h5,7H,1-4H3,(H,14,15)
InChIKeyGEDYOQIURCRISC-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.85
Rot. Bonds4

About 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid

2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid (PubChem CID 117400479) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid
PubChem CID117400479
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid
SMILESCOc1c(Cl)cc(C(C)C(=O)O)c(C)c1OC
InChIInChI=1S/C12H15ClO4/c1-6-8(7(2)12(14)15)5-9(13)11(17-4)10(6)16-3/h5,7H,1-4H3,(H,14,15)
InChIKeyGEDYOQIURCRISC-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-3,4-dimethoxy-2-methylphenyl)ethanol
CID 84694066
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438
2-amino-2-(5-chloro-2,4-dimethoxy-3-methylphenyl)acetic acid
CID 117403289
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
CID 117466832
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
CID 154304830
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117454100
2-(4-chloro-2-fluoro-5-methoxyphenyl)propanoic acid
CID 83895316
2-(3-chloro-4-fluoro-2-methoxyphenyl)propanoic acid
CID 117337131
2-(2-chloro-3,6-dimethoxy-4-methylphenyl)propanoic acid
CID 117400574
2-amino-2-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)acetic acid
CID 117413952
2-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117400482

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid?
The IUPAC name of 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid (CID 117400479) is 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid?
The canonical SMILES for 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid is COc1c(Cl)cc(C(C)C(=O)O)c(C)c1OC.
What is the InChIKey of 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid?
The InChIKey is GEDYOQIURCRISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-6-8(7(2)12(14)15)5-9(13)11(17-4)10(6)16-3/h5,7H,1-4H3,(H,14,15).
What are the key properties of 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid?
2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,4-dimethoxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 117400479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).