methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate

C15H13ClFNO3 — CID 107198080

IUPACmethyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccc(F)cc1C
InChIInChI=1S/C15H13ClFNO3/c1-8-5-9(17)3-4-13(8)21-14-11(15(19)20-2)6-10(18)7-12(14)16/h3-7H,18H2,1-2H3
InChIKeyMLZXSNGWQJYBJU-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.95
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate

methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate (PubChem CID 107198080) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
PubChem CID107198080
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Namemethyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Oc1ccc(F)cc1C
InChIInChI=1S/C15H13ClFNO3/c1-8-5-9(17)3-4-13(8)21-14-11(15(19)20-2)6-10(18)7-12(14)16/h3-7H,18H2,1-2H3
InChIKeyMLZXSNGWQJYBJU-UHFFFAOYSA-N
XLogP3.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
CID 107197335
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
CID 107197223
methyl 5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoate
CID 107193292
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
CID 107197867
methyl 2-(4-fluoro-2-methylphenoxy)-4-methylbenzoate
CID 167111923
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
methyl 5-amino-3-chloro-2-pyridin-3-yloxybenzoate
CID 107197176
methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
CID 107192840
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
CID 107197838

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate (CID 107198080) is methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate is COC(=O)c1cc(N)cc(Cl)c1Oc1ccc(F)cc1C.
What is the InChIKey of methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate?
The InChIKey is MLZXSNGWQJYBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-8-5-9(17)3-4-13(8)21-14-11(15(19)20-2)6-10(18)7-12(14)16/h3-7H,18H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate?
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate has a molecular weight of 309.72 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate is sourced from PubChem (CID 107198080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).