2-chloro-5-(3-hydroxybutoxy)benzoic acid

C11H13ClO4 — CID 106500843

IUPAC2-chloro-5-(3-hydroxybutoxy)benzoic acid
SMILESCC(O)CCOc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClO4/c1-7(13)4-5-16-8-2-3-10(12)9(6-8)11(14)15/h2-3,6-7,13H,4-5H2,1H3,(H,14,15)
InChIKeyJSTPIRNYBLPVSG-UHFFFAOYSA-N
MW244.67 g/mol
LogP2.19
Rot. Bonds5

About 2-chloro-5-(3-hydroxybutoxy)benzoic acid

2-chloro-5-(3-hydroxybutoxy)benzoic acid (PubChem CID 106500843) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 2-chloro-5-(3-hydroxybutoxy)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-hydroxybutoxy)benzoic acid
PubChem CID106500843
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name2-chloro-5-(3-hydroxybutoxy)benzoic acid
SMILESCC(O)CCOc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H13ClO4/c1-7(13)4-5-16-8-2-3-10(12)9(6-8)11(14)15/h2-3,6-7,13H,4-5H2,1H3,(H,14,15)
InChIKeyJSTPIRNYBLPVSG-UHFFFAOYSA-N
XLogP2.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
2-chloro-5-(4-hydroxybutoxy)benzoic acid
CID 106500457
4-(3,4-dichlorophenoxy)-2-methylbutanoic acid
CID 82091070
2-chloro-5-(cyanomethoxy)benzoic acid
CID 106500563
2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 106500831
2-chloro-5-(4,4-dimethylpent-2-ynoxy)benzoic acid
CID 114189749
5-(1-amino-1-oxopropan-2-yl)oxy-2-chlorobenzoic acid
CID 106500798
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
2-chloro-5-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106500719
4-(4-chloro-3-ethylphenoxy)-2-ethoxybutanoic acid
CID 63074662
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
4-(2-aminopropoxy)-2-chlorobenzoic acid
CID 167724006

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-hydroxybutoxy)benzoic acid?
The IUPAC name of 2-chloro-5-(3-hydroxybutoxy)benzoic acid (CID 106500843) is 2-chloro-5-(3-hydroxybutoxy)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-hydroxybutoxy)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-hydroxybutoxy)benzoic acid is CC(O)CCOc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(3-hydroxybutoxy)benzoic acid?
The InChIKey is JSTPIRNYBLPVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-7(13)4-5-16-8-2-3-10(12)9(6-8)11(14)15/h2-3,6-7,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-chloro-5-(3-hydroxybutoxy)benzoic acid?
2-chloro-5-(3-hydroxybutoxy)benzoic acid has a molecular weight of 244.67 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-hydroxybutoxy)benzoic acid is sourced from PubChem (CID 106500843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).