4-butoxy-3-chloro-5-ethoxybenzoic acid

C13H17ClO4 — CID 2120123

IUPAC4-butoxy-3-chloro-5-ethoxybenzoic acid
SMILESCCCCOc1c(Cl)cc(C(=O)O)cc1OCC
InChIInChI=1S/C13H17ClO4/c1-3-5-6-18-12-10(14)7-9(13(15)16)8-11(12)17-4-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGDSHBAGQRADQSZ-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.62
Rot. Bonds7

About 4-butoxy-3-chloro-5-ethoxybenzoic acid

4-butoxy-3-chloro-5-ethoxybenzoic acid (PubChem CID 2120123) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-butoxy-3-chloro-5-ethoxybenzoic acid.

Molecular Properties

Compound Name4-butoxy-3-chloro-5-ethoxybenzoic acid
PubChem CID2120123
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name4-butoxy-3-chloro-5-ethoxybenzoic acid
SMILESCCCCOc1c(Cl)cc(C(=O)O)cc1OCC
InChIInChI=1S/C13H17ClO4/c1-3-5-6-18-12-10(14)7-9(13(15)16)8-11(12)17-4-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyGDSHBAGQRADQSZ-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 4-(acetyloxy)-3-methoxy-
CID 66346
4'-Carboxybenzo-18-crown 6-Ether
CID 2724805
4-Ethoxy-m-anisic acid
CID 77069
3-Chloro-4-hydroxy-5-methoxybenzaldehyde
CID 29622
3,4-Diethoxybenzoic acid
CID 79417
3-Chloro-4-hydroxy-5-methoxybenzoic acid
CID 44215
3-Ethoxy-4-methoxybenzoic acid
CID 2822957
4-(2,4-Dichlorophenoxy)-3-hydroxybenzoic acid
CID 23656593
4-(2,4-Dichlorophenoxy)-3-methoxybenzoic acid
CID 23656596
7-Chloro-1,3-dioxaindane-5-carboxylic acid
CID 2517644
3-Chloro-4,5-dimethoxybenzaldehyde
CID 240052
2-(2-Chloro-6-ethoxy-4-formylphenoxy)acetic acid
CID 882806

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-chloro-5-ethoxybenzoic acid?
The IUPAC name of 4-butoxy-3-chloro-5-ethoxybenzoic acid (CID 2120123) is 4-butoxy-3-chloro-5-ethoxybenzoic acid.
What is the SMILES notation for 4-butoxy-3-chloro-5-ethoxybenzoic acid?
The canonical SMILES for 4-butoxy-3-chloro-5-ethoxybenzoic acid is CCCCOc1c(Cl)cc(C(=O)O)cc1OCC.
What is the InChIKey of 4-butoxy-3-chloro-5-ethoxybenzoic acid?
The InChIKey is GDSHBAGQRADQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-3-5-6-18-12-10(14)7-9(13(15)16)8-11(12)17-4-2/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-butoxy-3-chloro-5-ethoxybenzoic acid?
4-butoxy-3-chloro-5-ethoxybenzoic acid has a molecular weight of 272.73 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-chloro-5-ethoxybenzoic acid is sourced from PubChem (CID 2120123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).