[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

C25H24F3NO4 — CID 21304667

IUPAC[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2ccc(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2
InChIInChI=1S/C25H24F3NO4/c1-3-29-23(31)32-21-20(22(30)33-24(21)11-4-5-12-24)19-10-9-17(13-15(19)2)16-7-6-8-18(14-16)25(26,27)28/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,29,31)
InChIKeyCOIQSRAZWOYGJS-UHFFFAOYSA-N
MW459.46 g/mol
LogP6.01
Rot. Bonds4

About [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (PubChem CID 21304667) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
PubChem CID21304667
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Name[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2ccc(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2
InChIInChI=1S/C25H24F3NO4/c1-3-29-23(31)32-21-20(22(30)33-24(21)11-4-5-12-24)19-10-9-17(13-15(19)2)16-7-6-8-18(14-16)25(26,27)28/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,29,31)
InChIKeyCOIQSRAZWOYGJS-UHFFFAOYSA-N
XLogP6.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The IUPAC name of [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (CID 21304667) is [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.
What is the SMILES notation for [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The canonical SMILES for [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is CCNC(=O)OC1=C(c2ccc(-c3cccc(C(F)(F)F)c3)cc2C)C(=O)OC12CCCC2.
What is the InChIKey of [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The InChIKey is COIQSRAZWOYGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4/c1-3-29-23(31)32-21-20(22(30)33-24(21)11-4-5-12-24)19-10-9-17(13-15(19)2)16-7-6-8-18(14-16)25(26,27)28/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,29,31).
What are the key properties of [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
[3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate has a molecular weight of 459.46 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 21304667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).