ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate

C15H13ClFNO3 — CID 63423263

IUPACethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(F)cc2Cl)ccc1N
InChIInChI=1S/C15H13ClFNO3/c1-2-20-15(19)11-8-10(4-5-13(11)18)21-14-6-3-9(17)7-12(14)16/h3-8H,2,18H2,1H3
InChIKeyYDBRJYJWPYWCSP-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.03
Rot. Bonds4

About ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate

ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate (PubChem CID 63423263) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
PubChem CID63423263
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Nameethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(F)cc2Cl)ccc1N
InChIInChI=1S/C15H13ClFNO3/c1-2-20-15(19)11-8-10(4-5-13(11)18)21-14-6-3-9(17)7-12(14)16/h3-8H,2,18H2,1H3
InChIKeyYDBRJYJWPYWCSP-UHFFFAOYSA-N
XLogP4.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.03
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

ethyl 2-amino-5-(2,5-difluorophenoxy)benzoate
CID 63269663
4-(2-chloro-4-fluorophenoxy)-2-ethoxyaniline
CID 63676750
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate
CID 67228085
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
ethyl 2-amino-5-(2-cyanophenoxy)benzoate
CID 61305610
1-[2-amino-5-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 104613311
methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
CID 116689734
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
ethyl 2-amino-5-(4-chloro-3-fluoroanilino)benzoate
CID 63423525
ethyl 2-amino-3-(4-chloro-3-methylphenoxy)benzoate
CID 115546867
1-(bromomethyl)-4-(2-chloro-4-fluorophenoxy)-2-methylbenzene
CID 107087869

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate?
The IUPAC name of ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate (CID 63423263) is ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate?
The canonical SMILES for ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate is CCOC(=O)c1cc(Oc2ccc(F)cc2Cl)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate?
The InChIKey is YDBRJYJWPYWCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-2-20-15(19)11-8-10(4-5-13(11)18)21-14-6-3-9(17)7-12(14)16/h3-8H,2,18H2,1H3.
What are the key properties of ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate?
ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate has a molecular weight of 309.72 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(2-chloro-4-fluorophenoxy)benzoate is sourced from PubChem (CID 63423263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).