5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid

C14H12ClNO4 — CID 107197281

IUPAC5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)cc1
InChIInChI=1S/C14H12ClNO4/c1-19-9-2-4-10(5-3-9)20-13-11(14(17)18)6-8(16)7-12(13)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyCAVZXBLITWSRRF-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.42
Rot. Bonds4

About 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid

5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid (PubChem CID 107197281) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
PubChem CID107197281
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
SMILESCOc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)cc1
InChIInChI=1S/C14H12ClNO4/c1-19-9-2-4-10(5-3-9)20-13-11(14(17)18)6-8(16)7-12(13)15/h2-7H,16H2,1H3,(H,17,18)
InChIKeyCAVZXBLITWSRRF-UHFFFAOYSA-N
XLogP3.42
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
5-amino-3-chloro-2-(3-ethoxyphenoxy)benzoic acid
CID 107197815
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
5-amino-3-chloro-2-[(5-chloro-3-pyridinyl)oxy]benzoic acid
CID 107197944
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
CID 107197838
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
CID 107197879
5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
CID 107197867
3-amino-5-chloro-2,4-dimethoxybenzoic acid
CID 84695063
methyl 5-amino-3-chloro-2-pyridin-3-yloxybenzoate
CID 107197176
5-amino-3-chloro-2-(3-hydroxypropoxy)benzoic acid
CID 107197581

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid (CID 107197281) is 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid is COc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)cc1.
What is the InChIKey of 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid?
The InChIKey is CAVZXBLITWSRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-19-9-2-4-10(5-3-9)20-13-11(14(17)18)6-8(16)7-12(13)15/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid?
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid has a molecular weight of 293.71 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 107197281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).