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

C11H13ClO4 — CID 84802667

IUPAC3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid
SMILESCOc1c(C(C)CC(=O)O)ccc(O)c1Cl
InChIInChI=1S/C11H13ClO4/c1-6(5-9(14)15)7-3-4-8(13)10(12)11(7)16-2/h3-4,6,13H,5H2,1-2H3,(H,14,15)
InChIKeyCUUKKEGMQBGPHW-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.63
Rot. Bonds4

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

3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid (PubChem CID 84802667) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid
PubChem CID84802667
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid
SMILESCOc1c(C(C)CC(=O)O)ccc(O)c1Cl
InChIInChI=1S/C11H13ClO4/c1-6(5-9(14)15)7-3-4-8(13)10(12)11(7)16-2/h3-4,6,13H,5H2,1-2H3,(H,14,15)
InChIKeyCUUKKEGMQBGPHW-UHFFFAOYSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-6-hydroxy-2-methoxyphenyl)butanoic acid
CID 83899880
4-(2-amino-1-hydroxyethyl)-2-chloro-3-methoxyphenol
CID 84785759
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
3-(5-chloro-2-methoxy-3-methylphenyl)butanoic acid
CID 82293511
3-(2-chloro-3,4-difluorophenyl)butanoic acid
CID 84698120
3-(2-chloro-4,5-dimethoxyphenyl)butanoic acid
CID 83959363
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-(2,5-dichloro-4-methoxyphenyl)butanoic acid
CID 82303091
3-(2-chlorophenyl)butanoic acid
CID 54775987
3-naphthalen-1-ylbutanoic acid
CID 43211329
3-(4-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429783
2-(3-chloro-4-fluoro-2-methoxyphenyl)propanoic acid
CID 117337131

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid?
The IUPAC name of 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid (CID 84802667) is 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid is COc1c(C(C)CC(=O)O)ccc(O)c1Cl.
What is the InChIKey of 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid?
The InChIKey is CUUKKEGMQBGPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6(5-9(14)15)7-3-4-8(13)10(12)11(7)16-2/h3-4,6,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid?
3-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid has a molecular weight of 244.67 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-(3-chloro-4-hydroxy-2-methoxyphenyl)butanoic acid is sourced from PubChem (CID 84802667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).