ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate

C17H17ClFNO2 — CID 156767959

IUPACethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(Cl)cc(F)c2N)cc1
InChIInChI=1S/C17H17ClFNO2/c1-2-22-16(21)8-5-11-3-6-12(7-4-11)14-9-13(18)10-15(19)17(14)20/h3-4,6-7,9-10H,2,5,8,20H2,1H3
InChIKeyDPZYEVZAVOCHBX-UHFFFAOYSA-N
MW321.78 g/mol
LogP4.22
Rot. Bonds5

About ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate

ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate (PubChem CID 156767959) has the molecular formula C17H17ClFNO2 and a molecular weight of 321.78 g/mol. Its IUPAC name is ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate
PubChem CID156767959
Molecular FormulaC17H17ClFNO2
Molecular Weight321.78 g/mol
Exact Mass321.09
IUPAC Nameethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(Cl)cc(F)c2N)cc1
InChIInChI=1S/C17H17ClFNO2/c1-2-22-16(21)8-5-11-3-6-12(7-4-11)14-9-13(18)10-15(19)17(14)20/h3-4,6-7,9-10H,2,5,8,20H2,1H3
InChIKeyDPZYEVZAVOCHBX-UHFFFAOYSA-N
XLogP4.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
ethyl 3-[4-[[3-(4-chlorophenyl)-5-fluorothiophen-2-yl]methoxy]-3,5-difluorophenyl]propanoate
CID 90418275
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate?
The IUPAC name of ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate (CID 156767959) is ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate is CCOC(=O)CCc1ccc(-c2cc(Cl)cc(F)c2N)cc1.
What is the InChIKey of ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate?
The InChIKey is DPZYEVZAVOCHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO2/c1-2-22-16(21)8-5-11-3-6-12(7-4-11)14-9-13(18)10-15(19)17(14)20/h3-4,6-7,9-10H,2,5,8,20H2,1H3.
What are the key properties of ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate?
ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate has a molecular weight of 321.78 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 156767959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).