3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid

C11H13ClO5 — CID 171862643

IUPAC3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H13ClO5/c1-17-8-3-6(10(14)9(13)5-12)2-7(4-8)11(15)16/h2-4,9-10,13-14H,5H2,1H3,(H,15,16)
InChIKeyWBRHYXNLQYNIRU-UHFFFAOYSA-N
MW260.67 g/mol
LogP1.03
Rot. Bonds5

About 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid

3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid (PubChem CID 171862643) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid
PubChem CID171862643
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H13ClO5/c1-17-8-3-6(10(14)9(13)5-12)2-7(4-8)11(15)16/h2-4,9-10,13-14H,5H2,1H3,(H,15,16)
InChIKeyWBRHYXNLQYNIRU-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
3-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethoxy)benzoic acid
CID 171863033
4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
CID 171862598
5-(1,2-dihydroxy-3-sulfanylpropyl)benzene-1,3-dicarboxylic acid
CID 170820725
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
3-methoxy-5-pentan-3-yloxybenzoic acid
CID 21061969
1-(3-amino-5-methoxyphenyl)propane-1,2,3-triol
CID 170817963
3-amino-5-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818309
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzoic acid
CID 170828294
4-deuterio-3,5-dimethoxybenzoic acid
CID 11159692
methyl 4-(3-fluoro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895472

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid?
The IUPAC name of 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid (CID 171862643) is 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid.
What is the SMILES notation for 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid?
The canonical SMILES for 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid?
The InChIKey is WBRHYXNLQYNIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-17-8-3-6(10(14)9(13)5-12)2-7(4-8)11(15)16/h2-4,9-10,13-14H,5H2,1H3,(H,15,16).
What are the key properties of 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid?
3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid has a molecular weight of 260.67 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-dihydroxypropyl)-5-methoxybenzoic acid is sourced from PubChem (CID 171862643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).