benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate

C34H31F4NO4 — CID 68640788

IUPACbenzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate
SMILESCCOC(=O)Cc1cc(F)cc(-c2ccc(C(F)(F)F)cc2CN(CC)c2ccccc2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C34H31F4NO4/c1-3-39(31-13-9-8-12-30(31)33(41)43-22-23-10-6-5-7-11-23)21-26-19-27(34(36,37)38)14-15-29(26)25-16-24(17-28(35)20-25)18-32(40)42-4-2/h5-17,19-20H,3-4,18,21-22H2,1-2H3
InChIKeyIQQMOIPIGDJOEB-UHFFFAOYSA-N
MW593.62 g/mol
LogP8.00
Rot. Bonds11

About benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate

benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate (PubChem CID 68640788) has the molecular formula C34H31F4NO4 and a molecular weight of 593.62 g/mol. Its IUPAC name is benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate.

Molecular Properties

Compound Namebenzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate
PubChem CID68640788
Molecular FormulaC34H31F4NO4
Molecular Weight593.62 g/mol
Exact Mass593.22
IUPAC Namebenzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate
SMILESCCOC(=O)Cc1cc(F)cc(-c2ccc(C(F)(F)F)cc2CN(CC)c2ccccc2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C34H31F4NO4/c1-3-39(31-13-9-8-12-30(31)33(41)43-22-23-10-6-5-7-11-23)21-26-19-27(34(36,37)38)14-15-29(26)25-16-24(17-28(35)20-25)18-32(40)42-4-2/h5-17,19-20H,3-4,18,21-22H2,1-2H3
InChIKeyIQQMOIPIGDJOEB-UHFFFAOYSA-N
XLogP8.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate?
The IUPAC name of benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate (CID 68640788) is benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate.
What is the SMILES notation for benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate?
The canonical SMILES for benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate is CCOC(=O)Cc1cc(F)cc(-c2ccc(C(F)(F)F)cc2CN(CC)c2ccccc2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate?
The InChIKey is IQQMOIPIGDJOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4NO4/c1-3-39(31-13-9-8-12-30(31)33(41)43-22-23-10-6-5-7-11-23)21-26-19-27(34(36,37)38)14-15-29(26)25-16-24(17-28(35)20-25)18-32(40)42-4-2/h5-17,19-20H,3-4,18,21-22H2,1-2H3.
What are the key properties of benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate?
benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate has a molecular weight of 593.62 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[3-(2-ethoxy-2-oxoethyl)-5-fluorophenyl]-5-(trifluoromethyl)phenyl]methyl-ethylamino]benzoate is sourced from PubChem (CID 68640788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).