3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid

C11H13ClO4 — CID 102670177

IUPAC3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCCCO)c(Cl)c1
InChIInChI=1S/C11H13ClO4/c12-10-6-8(11(14)15)2-3-9(10)7-16-5-1-4-13/h2-3,6,13H,1,4-5,7H2,(H,14,15)
InChIKeyJCQGOFUZRDJPSR-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.94
Rot. Bonds6

About 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid

3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid (PubChem CID 102670177) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
PubChem CID102670177
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COCCCO)c(Cl)c1
InChIInChI=1S/C11H13ClO4/c12-10-6-8(11(14)15)2-3-9(10)7-16-5-1-4-13/h2-3,6,13H,1,4-5,7H2,(H,14,15)
InChIKeyJCQGOFUZRDJPSR-UHFFFAOYSA-N
XLogP1.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742
4-(but-3-enoxymethyl)-3-chlorobenzoic acid
CID 102670104
4-(3-aminopropoxymethyl)-3-chlorobenzamide
CID 102668854
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 102670098
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
4-butyl-3-chlorobenzoic acid
CID 90111981
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid?
The IUPAC name of 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid (CID 102670177) is 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid is O=C(O)c1ccc(COCCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid?
The InChIKey is JCQGOFUZRDJPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c12-10-6-8(11(14)15)2-3-9(10)7-16-5-1-4-13/h2-3,6,13H,1,4-5,7H2,(H,14,15).
What are the key properties of 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid?
3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid has a molecular weight of 244.67 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid is sourced from PubChem (CID 102670177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).