4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid

C11H13ClO5 — CID 171877550

IUPAC4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(Cl)c(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C11H13ClO5/c1-17-6-2-3-8(12)7(4-6)11(16)9(13)5-10(14)15/h2-4,9,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyGZSSBNMFCGCCHO-UHFFFAOYSA-N
MW260.67 g/mol
LogP1.22
Rot. Bonds5

About 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid

4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171877550) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171877550
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
SMILESCOc1ccc(Cl)c(C(O)C(O)CC(=O)O)c1
InChIInChI=1S/C11H13ClO5/c1-17-6-2-3-8(12)7(4-6)11(16)9(13)5-10(14)15/h2-4,9,11,13,16H,5H2,1H3,(H,14,15)
InChIKeyGZSSBNMFCGCCHO-UHFFFAOYSA-N
XLogP1.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-formyl-5-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877964
4-(2-fluoro-4-methoxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877553
(2S)-2-amino-2-(2-chloro-5-methoxyphenyl)acetic acid
CID 66512330
3-(2-chloro-5-methoxyphenyl)-4-(2,6-difluorophenyl)-4-oxobutanoic acid
CID 129026646
1-chloro-1-(2-chloro-5-methoxyphenyl)propan-2-one
CID 131170136
4-(2,5-dichloro-4-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877633
1-(2-chloro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817734
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methoxybenzoic acid
CID 171899788
3-(2-chloro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170823843
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
1-(2,5-dimethoxyphenyl)butane-1,2-diol
CID 103454612

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid (CID 171877550) is 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid is COc1ccc(Cl)c(C(O)C(O)CC(=O)O)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is GZSSBNMFCGCCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-17-6-2-3-8(12)7(4-6)11(16)9(13)5-10(14)15/h2-4,9,11,13,16H,5H2,1H3,(H,14,15).
What are the key properties of 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid?
4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid has a molecular weight of 260.67 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171877550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).