2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid

C15H14ClNO3 — CID 104501025

IUPAC2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
SMILESCCc1cc(Oc2ccc(C(=O)O)c(N)c2)ccc1Cl
InChIInChI=1S/C15H14ClNO3/c1-2-9-7-10(4-6-13(9)16)20-11-3-5-12(15(18)19)14(17)8-11/h3-8H,2,17H2,1H3,(H,18,19)
InChIKeyOGQKHMGOFZUXIU-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.98
Rot. Bonds4

About 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid

2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid (PubChem CID 104501025) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
PubChem CID104501025
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
SMILESCCc1cc(Oc2ccc(C(=O)O)c(N)c2)ccc1Cl
InChIInChI=1S/C15H14ClNO3/c1-2-9-7-10(4-6-13(9)16)20-11-3-5-12(15(18)19)14(17)8-11/h3-8H,2,17H2,1H3,(H,18,19)
InChIKeyOGQKHMGOFZUXIU-UHFFFAOYSA-N
XLogP3.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-(4-chloro-3-ethylphenoxy)pyridine-3-carboxylic acid
CID 63376630
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
5-chloro-2-(4-chloro-3-ethylphenoxy)benzoic acid
CID 63460743
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
5-(4-chloro-3-ethylphenoxy)thiophene-2-carboxylic acid
CID 113404029
3-(4-chloro-3-ethylphenoxy)aniline
CID 11021230
2-amino-4-(2,4-dichlorophenoxy)benzoic acid
CID 113419891
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
3,5-dichloro-4-(4-chloro-3-ethylphenoxy)aniline
CID 106891009
2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
2-(4-chloro-3-ethylphenoxy)pyrimidine-5-carboxylic acid
CID 113387803

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid?
The IUPAC name of 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid (CID 104501025) is 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid.
What is the SMILES notation for 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid?
The canonical SMILES for 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid is CCc1cc(Oc2ccc(C(=O)O)c(N)c2)ccc1Cl.
What is the InChIKey of 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid?
The InChIKey is OGQKHMGOFZUXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-2-9-7-10(4-6-13(9)16)20-11-3-5-12(15(18)19)14(17)8-11/h3-8H,2,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid?
2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid is sourced from PubChem (CID 104501025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).