3-chloro-5-ethoxy-4-hydroxybenzoic acid

C9H9ClO4 — CID 2452065

IUPAC3-chloro-5-ethoxy-4-hydroxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1O
InChIInChI=1S/C9H9ClO4/c1-2-14-7-4-5(9(12)13)3-6(10)8(7)11/h3-4,11H,2H2,1H3,(H,12,13)
InChIKeyAWZRDODNKDGNKP-UHFFFAOYSA-N
MW216.62 g/mol
LogP2.14
Rot. Bonds3

About 3-chloro-5-ethoxy-4-hydroxybenzoic acid

3-chloro-5-ethoxy-4-hydroxybenzoic acid (PubChem CID 2452065) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-hydroxybenzoic acid
PubChem CID2452065
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name3-chloro-5-ethoxy-4-hydroxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1O
InChIInChI=1S/C9H9ClO4/c1-2-14-7-4-5(9(12)13)3-6(10)8(7)11/h3-4,11H,2H2,1H3,(H,12,13)
InChIKeyAWZRDODNKDGNKP-UHFFFAOYSA-N
XLogP2.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-hydroxybenzoic acid?
The IUPAC name of 3-chloro-5-ethoxy-4-hydroxybenzoic acid (CID 2452065) is 3-chloro-5-ethoxy-4-hydroxybenzoic acid.
What is the SMILES notation for 3-chloro-5-ethoxy-4-hydroxybenzoic acid?
The canonical SMILES for 3-chloro-5-ethoxy-4-hydroxybenzoic acid is CCOc1cc(C(=O)O)cc(Cl)c1O.
What is the InChIKey of 3-chloro-5-ethoxy-4-hydroxybenzoic acid?
The InChIKey is AWZRDODNKDGNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-2-14-7-4-5(9(12)13)3-6(10)8(7)11/h3-4,11H,2H2,1H3,(H,12,13).
What are the key properties of 3-chloro-5-ethoxy-4-hydroxybenzoic acid?
3-chloro-5-ethoxy-4-hydroxybenzoic acid has a molecular weight of 216.62 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-hydroxybenzoic acid is sourced from PubChem (CID 2452065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).