4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid

C12H13ClO6 — CID 171878228

IUPAC4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
SMILESCOC(=O)c1ccc(C(O)C(O)CC(=O)O)cc1Cl
InChIInChI=1S/C12H13ClO6/c1-19-12(18)7-3-2-6(4-8(7)13)11(17)9(14)5-10(15)16/h2-4,9,11,14,17H,5H2,1H3,(H,15,16)
InChIKeyOWXDYYLKVKXDIJ-UHFFFAOYSA-N
MW288.68 g/mol
LogP1.00
Rot. Bonds5

About 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid

4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid (PubChem CID 171878228) has the molecular formula C12H13ClO6 and a molecular weight of 288.68 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
PubChem CID171878228
Molecular FormulaC12H13ClO6
Molecular Weight288.68 g/mol
Exact Mass288.04
IUPAC Name4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
SMILESCOC(=O)c1ccc(C(O)C(O)CC(=O)O)cc1Cl
InChIInChI=1S/C12H13ClO6/c1-19-12(18)7-3-2-6(4-8(7)13)11(17)9(14)5-10(15)16/h2-4,9,11,14,17H,5H2,1H3,(H,15,16)
InChIKeyOWXDYYLKVKXDIJ-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

methyl 2-chloro-4-(4-chloro-1,2-dihydroxybutyl)benzoate
CID 171894353
methyl 2-chloro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171872848
3,4-dihydroxy-4-(2-methoxycarbonyl-1H-indol-6-yl)butanoic acid
CID 171878661
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 4-(3-amino-1,2-dihydroxypropyl)-2-hydroxybenzoate
CID 170828633
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
CID 171897931

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The IUPAC name of 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid (CID 171878228) is 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid.
What is the SMILES notation for 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The canonical SMILES for 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid is COC(=O)c1ccc(C(O)C(O)CC(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
The InChIKey is OWXDYYLKVKXDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO6/c1-19-12(18)7-3-2-6(4-8(7)13)11(17)9(14)5-10(15)16/h2-4,9,11,14,17H,5H2,1H3,(H,15,16).
What are the key properties of 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid?
4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic 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 4-(3-chloro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid is sourced from PubChem (CID 171878228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).