3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid

C12H15ClO4 — CID 117400516

IUPAC3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
SMILESCOc1c(Cl)cc(C)c(CC(C)C(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-6-5-9(13)11(17-3)10(14)8(6)4-7(2)12(15)16/h5,7,14H,4H2,1-3H3,(H,15,16)
InChIKeyQRAHBUSAGUSAMY-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.63
Rot. Bonds4

About 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid

3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid (PubChem CID 117400516) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
PubChem CID117400516
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid
SMILESCOc1c(Cl)cc(C)c(CC(C)C(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-6-5-9(13)11(17-3)10(14)8(6)4-7(2)12(15)16/h5,7,14H,4H2,1-3H3,(H,15,16)
InChIKeyQRAHBUSAGUSAMY-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
CID 117463133
3-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 84700683
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylpropanoic acid
CID 115112862
3-(2-hydroxy-3-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 84689070
5-chloro-2-[(1-hydroxycyclopropyl)methyl]-6-methoxy-3-methylphenol
CID 117358714
3-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-2-methylpropanoic acid
CID 117357352
2-(2-aminooxyethyl)-5-chloro-6-methoxy-3-methylphenol
CID 117335463
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-2-amine
CID 117361507
3-(3-chloro-2-methoxyphenyl)-2-methylpropanoic acid
CID 82618683
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid (CID 117400516) is 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid is COc1c(Cl)cc(C)c(CC(C)C(=O)O)c1O.
What is the InChIKey of 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid?
The InChIKey is QRAHBUSAGUSAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-6-5-9(13)11(17-3)10(14)8(6)4-7(2)12(15)16/h5,7,14H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid?
3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117400516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).