3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid

C10H9ClO6 — CID 117053258

IUPAC3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OC(=O)CO
InChIInChI=1S/C10H9ClO6/c1-16-7-3-5(10(14)15)2-6(11)9(7)17-8(13)4-12/h2-3,12H,4H2,1H3,(H,14,15)
InChIKeyPIIQQMUZVSPLQT-UHFFFAOYSA-N
MW260.63 g/mol
LogP0.94
Rot. Bonds4

About 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid

3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid (PubChem CID 117053258) has the molecular formula C10H9ClO6 and a molecular weight of 260.63 g/mol. Its IUPAC name is 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
PubChem CID117053258
Molecular FormulaC10H9ClO6
Molecular Weight260.63 g/mol
Exact Mass260.01
IUPAC Name3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OC(=O)CO
InChIInChI=1S/C10H9ClO6/c1-16-7-3-5(10(14)15)2-6(11)9(7)17-8(13)4-12/h2-3,12H,4H2,1H3,(H,14,15)
InChIKeyPIIQQMUZVSPLQT-UHFFFAOYSA-N
XLogP0.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
CID 117053248
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925
3-chloro-5-methoxy-4-[2-(2-methoxyethylamino)-2-oxoethoxy]benzoic acid
CID 61487582
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
CID 117053259

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid?
The IUPAC name of 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid (CID 117053258) is 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid?
The canonical SMILES for 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Cl)c1OC(=O)CO.
What is the InChIKey of 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid?
The InChIKey is PIIQQMUZVSPLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO6/c1-16-7-3-5(10(14)15)2-6(11)9(7)17-8(13)4-12/h2-3,12H,4H2,1H3,(H,14,15).
What are the key properties of 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid?
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid has a molecular weight of 260.63 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid is sourced from PubChem (CID 117053258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).