ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate

C16H16FNO3 — CID 102982941

IUPACethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate
SMILESCCOC(=O)c1cccc(Oc2cc(F)ccc2C)c1N
InChIInChI=1S/C16H16FNO3/c1-3-20-16(19)12-5-4-6-13(15(12)18)21-14-9-11(17)8-7-10(14)2/h4-9H,3,18H2,1-2H3
InChIKeyXCROZRKUDWSWGG-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.69
Rot. Bonds4

About ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate

ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate (PubChem CID 102982941) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate
PubChem CID102982941
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Nameethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate
SMILESCCOC(=O)c1cccc(Oc2cc(F)ccc2C)c1N
InChIInChI=1S/C16H16FNO3/c1-3-20-16(19)12-5-4-6-13(15(12)18)21-14-9-11(17)8-7-10(14)2/h4-9H,3,18H2,1-2H3
InChIKeyXCROZRKUDWSWGG-UHFFFAOYSA-N
XLogP3.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.69
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

ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 2-amino-3-[(5-methyl-1H-pyrazol-3-yl)oxy]benzoate
CID 113333382
ethyl 2-amino-3-(4-chloro-3-methylphenoxy)benzoate
CID 115546867
ethyl 3-amino-2-(2,4-difluorophenoxy)benzoate
CID 115935561
3-amino-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102982925
(5-fluoro-2-methylphenyl)methyl 2-amino-3-methylbenzoate
CID 105374623
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 3-amino-2-(4-fluorophenoxy)benzoate
CID 115935610
ethyl 2-amino-3-[(5-chloro-3-pyridinyl)oxy]benzoate
CID 115547310
ethyl 2-amino-3-octoxybenzoate
CID 115547094
ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349
ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate?
The IUPAC name of ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate (CID 102982941) is ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate?
The canonical SMILES for ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate is CCOC(=O)c1cccc(Oc2cc(F)ccc2C)c1N.
What is the InChIKey of ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate?
The InChIKey is XCROZRKUDWSWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-3-20-16(19)12-5-4-6-13(15(12)18)21-14-9-11(17)8-7-10(14)2/h4-9H,3,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate?
ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate has a molecular weight of 289.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate is sourced from PubChem (CID 102982941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).