4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid

C11H13ClO4 — CID 117363741

IUPAC4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
SMILESCOc1c(Cl)ccc(CCCC(=O)O)c1O
InChIInChI=1S/C11H13ClO4/c1-16-11-8(12)6-5-7(10(11)15)3-2-4-9(13)14/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyPDHQQSVYSACCPF-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.46
Rot. Bonds5

About 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid

4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid (PubChem CID 117363741) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
PubChem CID117363741
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
SMILESCOc1c(Cl)ccc(CCCC(=O)O)c1O
InChIInChI=1S/C11H13ClO4/c1-16-11-8(12)6-5-7(10(11)15)3-2-4-9(13)14/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyPDHQQSVYSACCPF-UHFFFAOYSA-N
XLogP2.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid
CID 117329471
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
3-(5-chloro-4-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 84706671
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
3-[4-hydroxy-2-(hydroxymethyl)-3-methoxyphenyl]propanoic acid
CID 153427175

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid (CID 117363741) is 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid is COc1c(Cl)ccc(CCCC(=O)O)c1O.
What is the InChIKey of 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid?
The InChIKey is PDHQQSVYSACCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-16-11-8(12)6-5-7(10(11)15)3-2-4-9(13)14/h5-6,15H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid?
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117363741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).