4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid

C11H13ClO4 — CID 171877208

IUPAC4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
SMILESCc1cccc(C(O)C(O)CC(=O)O)c1Cl
InChIInChI=1S/C11H13ClO4/c1-6-3-2-4-7(10(6)12)11(16)8(13)5-9(14)15/h2-4,8,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyKFCAFKJGNFFWQY-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.52
Rot. Bonds4

About 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid

4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877208) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877208
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
SMILESCc1cccc(C(O)C(O)CC(=O)O)c1Cl
InChIInChI=1S/C11H13ClO4/c1-6-3-2-4-7(10(6)12)11(16)8(13)5-9(14)15/h2-4,8,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyKFCAFKJGNFFWQY-UHFFFAOYSA-N
XLogP1.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
(1R,2R)-2-amino-1-(2-chloro-3-methylphenyl)propan-1-ol
CID 130826820
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171898729
3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butanoic acid
CID 171877297
2-amino-2-(2-chloro-3-methylphenyl)acetic acid;hydrochloride
CID 138109176
4-(2-amino-3-methylphenyl)-3,4-dihydroxybutanamide
CID 171898907
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
9H-fluoren-9-ylmethyl N-[3-(2-chloro-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833706
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
3,4-dihydroxy-4-(3H-inden-4-yl)butanoic acid
CID 171877823

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid (CID 171877208) is 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid is Cc1cccc(C(O)C(O)CC(=O)O)c1Cl.
What is the InChIKey of 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is KFCAFKJGNFFWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-6-3-2-4-7(10(6)12)11(16)8(13)5-9(14)15/h2-4,8,11,13,16H,5H2,1H3,(H,14,15).
What are the key properties of 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid?
4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 244.67 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).