ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate

C20H18F3NO4 — CID 53311334

IUPACethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate
SMILESCCOC(=O)c1cc(C)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C20H18F3NO4/c1-3-27-19(26)14-8-12(2)17-15(9-14)11-24(18(17)25)10-13-4-6-16(7-5-13)28-20(21,22)23/h4-9H,3,10-11H2,1-2H3
InChIKeyQNALGYFDHLPJKC-UHFFFAOYSA-N
MW393.36 g/mol
LogP4.23
Rot. Bonds5

About ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate

ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate (PubChem CID 53311334) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate
PubChem CID53311334
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Nameethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate
SMILESCCOC(=O)c1cc(C)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
InChIInChI=1S/C20H18F3NO4/c1-3-27-19(26)14-8-12(2)17-15(9-14)11-24(18(17)25)10-13-4-6-16(7-5-13)28-20(21,22)23/h4-9H,3,10-11H2,1-2H3
InChIKeyQNALGYFDHLPJKC-UHFFFAOYSA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate?
The IUPAC name of ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate (CID 53311334) is ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate.
What is the SMILES notation for ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate?
The canonical SMILES for ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate is CCOC(=O)c1cc(C)c2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O.
What is the InChIKey of ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate?
The InChIKey is QNALGYFDHLPJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-3-27-19(26)14-8-12(2)17-15(9-14)11-24(18(17)25)10-13-4-6-16(7-5-13)28-20(21,22)23/h4-9H,3,10-11H2,1-2H3.
What are the key properties of ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate?
ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-5-carboxylate is sourced from PubChem (CID 53311334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).