ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate

C18H22F3NO4 — CID 10904813

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate
SMILESCCOC(=O)CN(C/C=C/c1ccc(C(F)(F)F)cc1)CC(=O)OCC
InChIInChI=1S/C18H22F3NO4/c1-3-25-16(23)12-22(13-17(24)26-4-2)11-5-6-14-7-9-15(10-8-14)18(19,20)21/h5-10H,3-4,11-13H2,1-2H3/b6-5+
InChIKeyOOZGDTXJPVCYQT-AATRIKPKSA-N
MW373.37 g/mol
LogP3.15
Rot. Bonds9

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate (PubChem CID 10904813) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate
PubChem CID10904813
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate
SMILESCCOC(=O)CN(C/C=C/c1ccc(C(F)(F)F)cc1)CC(=O)OCC
InChIInChI=1S/C18H22F3NO4/c1-3-25-16(23)12-22(13-17(24)26-4-2)11-5-6-14-7-9-15(10-8-14)18(19,20)21/h5-10H,3-4,11-13H2,1-2H3/b6-5+
InChIKeyOOZGDTXJPVCYQT-AATRIKPKSA-N
XLogP3.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate (CID 10904813) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate is CCOC(=O)CN(C/C=C/c1ccc(C(F)(F)F)cc1)CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate?
The InChIKey is OOZGDTXJPVCYQT-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-3-25-16(23)12-22(13-17(24)26-4-2)11-5-6-14-7-9-15(10-8-14)18(19,20)21/h5-10H,3-4,11-13H2,1-2H3/b6-5+.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate has a molecular weight of 373.37 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]amino]acetate is sourced from PubChem (CID 10904813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).