4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid

C12H15ClO4 — CID 117400546

IUPAC4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
SMILESCOc1cc(Cl)c(C)c(CCCC(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-7-8(4-3-5-11(14)15)12(16)10(17-2)6-9(7)13/h6,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyZYRAPDQCJZFXEW-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.77
Rot. Bonds5

About 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid

4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid (PubChem CID 117400546) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
PubChem CID117400546
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid
SMILESCOc1cc(Cl)c(C)c(CCCC(=O)O)c1O
InChIInChI=1S/C12H15ClO4/c1-7-8(4-3-5-11(14)15)12(16)10(17-2)6-9(7)13/h6,16H,3-5H2,1-2H3,(H,14,15)
InChIKeyZYRAPDQCJZFXEW-UHFFFAOYSA-N
XLogP2.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-3-fluoro-6-hydroxy-5-methoxyphenyl)butanoic acid
CID 117411352
4-(2-bromo-6-hydroxy-5-methoxy-3-methylphenyl)butanoic acid
CID 117488061
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
4-(2-acetamido-6-chloro-3-methoxyphenyl)butanoic acid
CID 117460217
4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
CID 117430020
3-(4-hydroxy-3-methoxy-5-methylphenyl)propanoic acid
CID 117300165
3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propan-1-ol
CID 117363862

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid?
The IUPAC name of 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid (CID 117400546) is 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid?
The canonical SMILES for 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid is COc1cc(Cl)c(C)c(CCCC(=O)O)c1O.
What is the InChIKey of 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid?
The InChIKey is ZYRAPDQCJZFXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-7-8(4-3-5-11(14)15)12(16)10(17-2)6-9(7)13/h6,16H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid?
4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxy-3-methoxy-6-methylphenyl)butanoic acid is sourced from PubChem (CID 117400546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).