ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate

C22H20F3NO3 — CID 77467143

IUPACethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIInChI=1S/C22H20F3NO3/c1-2-29-21(28)19-17(13-6-4-3-5-7-13)18(19)14-8-9-16-15(10-14)11-26(20(16)27)12-22(23,24)25/h3-10,17-19H,2,11-12H2,1H3
InChIKeyJFWZOZSYXNJDLS-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.26
Rot. Bonds5

About ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate

ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate (PubChem CID 77467143) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate
PubChem CID77467143
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Nameethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccccc2)C1c1ccc2c(c1)CN(CC(F)(F)F)C2=O
InChIInChI=1S/C22H20F3NO3/c1-2-29-21(28)19-17(13-6-4-3-5-7-13)18(19)14-8-9-16-15(10-14)11-26(20(16)27)12-22(23,24)25/h3-10,17-19H,2,11-12H2,1H3
InChIKeyJFWZOZSYXNJDLS-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate (CID 77467143) is ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate is CCOC(=O)C1C(c2ccccc2)C1c1ccc2c(c1)CN(CC(F)(F)F)C2=O.
What is the InChIKey of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate?
The InChIKey is JFWZOZSYXNJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-2-29-21(28)19-17(13-6-4-3-5-7-13)18(19)14-8-9-16-15(10-14)11-26(20(16)27)12-22(23,24)25/h3-10,17-19H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate?
ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 77467143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).