3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid

C12H13ClO6 — CID 171895855

IUPAC3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClO6/c1-19-10(15)5-9(14)11(16)7-3-2-6(12(17)18)4-8(7)13/h2-4,9,11,14,16H,5H2,1H3,(H,17,18)
InChIKeyJTBAOXREHNZQDJ-UHFFFAOYSA-N
MW288.68 g/mol
LogP1.00
Rot. Bonds5

About 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid

3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid (PubChem CID 171895855) has the molecular formula C12H13ClO6 and a molecular weight of 288.68 g/mol. Its IUPAC name is 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
PubChem CID171895855
Molecular FormulaC12H13ClO6
Molecular Weight288.68 g/mol
Exact Mass288.04
IUPAC Name3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid
SMILESCOC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H13ClO6/c1-19-10(15)5-9(14)11(16)7-3-2-6(12(17)18)4-8(7)13/h2-4,9,11,14,16H,5H2,1H3,(H,17,18)
InChIKeyJTBAOXREHNZQDJ-UHFFFAOYSA-N
XLogP1.00
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl 4-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171896468
methyl 4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanoate
CID 171896669
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
CID 170824222
2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-5-fluorobenzoic acid
CID 171895872
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
2-[5-chloro-2-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenoxy]acetic acid
CID 171896472
methyl 4-(2,4-dihydroxyphenyl)-3,4-dihydroxybutanoate
CID 171895180
6-amino-5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)pyridine-3-carboxylic acid
CID 171895967
methyl 4-(2,4-difluorophenyl)-3,4-dihydroxybutanoate
CID 171895163
methyl 3,4-dihydroxy-4-(2-hydroxy-4-methylphenyl)butanoate
CID 171895218

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid?
The IUPAC name of 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid (CID 171895855) is 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid is COC(=O)CC(O)C(O)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid?
The InChIKey is JTBAOXREHNZQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO6/c1-19-10(15)5-9(14)11(16)7-3-2-6(12(17)18)4-8(7)13/h2-4,9,11,14,16H,5H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid?
3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid has a molecular weight of 288.68 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)benzoic acid is sourced from PubChem (CID 171895855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).