3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid

C12H15ClO4 — CID 117400395

IUPAC3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(Cl)c(C)c(CCC(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-6-8(4-5-9(14)15)11(16)12(17-3)7(2)10(6)13/h16H,4-5H2,1-3H3,(H,14,15)
InChIKeyXJWQQCRUCNVZMN-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.69
Rot. Bonds4

About 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid

3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid (PubChem CID 117400395) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
PubChem CID117400395
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(Cl)c(C)c(CCC(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-6-8(4-5-9(14)15)11(16)12(17-3)7(2)10(6)13/h16H,4-5H2,1-3H3,(H,14,15)
InChIKeyXJWQQCRUCNVZMN-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 84703264
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
2-(3-aminopropyl)-4-chloro-6-methoxy-3,5-dimethylphenol
CID 117361456
3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propanoic acid
CID 22943714
4-chloro-2-methoxy-6-[(methoxyamino)methyl]-3,5-dimethylphenol
CID 117366782
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-3-methylbutanoic acid
CID 117462487
2-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-2-hydroxyacetic acid
CID 117406019
10-(2,5-dihydroxy-3,4-dimethoxy-6-methylphenyl)decanoic acid;sulfuric acid
CID 88674075
3-(4-hydroxy-2,3,5,6-tetramethylphenyl)propanoic acid
CID 23268445
3-(4-fluoro-2,5-dimethoxy-3,6-dimethylphenyl)propanoic acid
CID 117393987
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid (CID 117400395) is 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid is COc1c(C)c(Cl)c(C)c(CCC(=O)O)c1O.
What is the InChIKey of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
The InChIKey is XJWQQCRUCNVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-6-8(4-5-9(14)15)11(16)12(17-3)7(2)10(6)13/h16H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid?
3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid is sourced from PubChem (CID 117400395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).