ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate

C18H19F2NO3 — CID 175563163

IUPACethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(OC)cc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C18H19F2NO3/c1-3-24-17(22)10-16(21)15-9-13(23-2)8-14(18(15)20)11-4-6-12(19)7-5-11/h4-9,16H,3,10,21H2,1-2H3
InChIKeySUMZWXTXQGBZCQ-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.59
Rot. Bonds6

About ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate

ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate (PubChem CID 175563163) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate
PubChem CID175563163
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Nameethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate
SMILESCCOC(=O)CC(N)c1cc(OC)cc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C18H19F2NO3/c1-3-24-17(22)10-16(21)15-9-13(23-2)8-14(18(15)20)11-4-6-12(19)7-5-11/h4-9,16H,3,10,21H2,1-2H3
InChIKeySUMZWXTXQGBZCQ-UHFFFAOYSA-N
XLogP3.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate (CID 175563163) is ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate is CCOC(=O)CC(N)c1cc(OC)cc(-c2ccc(F)cc2)c1F.
What is the InChIKey of ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate?
The InChIKey is SUMZWXTXQGBZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-3-24-17(22)10-16(21)15-9-13(23-2)8-14(18(15)20)11-4-6-12(19)7-5-11/h4-9,16H,3,10,21H2,1-2H3.
What are the key properties of ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate?
ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate has a molecular weight of 335.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate is sourced from PubChem (CID 175563163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).