[3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

C24H24FNO4 — CID 58545474

IUPAC[3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2cc(-c3cccc(F)c3)ccc2C)C(=O)OC12CCCC2
InChIInChI=1S/C24H24FNO4/c1-3-26-23(28)29-21-20(22(27)30-24(21)11-4-5-12-24)19-14-17(10-9-15(19)2)16-7-6-8-18(25)13-16/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,28)
InChIKeyGRPVSGSLGTUFKR-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.13
Rot. Bonds4

About [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

[3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (PubChem CID 58545474) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
PubChem CID58545474
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name[3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2cc(-c3cccc(F)c3)ccc2C)C(=O)OC12CCCC2
InChIInChI=1S/C24H24FNO4/c1-3-26-23(28)29-21-20(22(27)30-24(21)11-4-5-12-24)19-14-17(10-9-15(19)2)16-7-6-8-18(25)13-16/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,28)
InChIKeyGRPVSGSLGTUFKR-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The IUPAC name of [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (CID 58545474) is [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.
What is the SMILES notation for [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The canonical SMILES for [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is CCNC(=O)OC1=C(c2cc(-c3cccc(F)c3)ccc2C)C(=O)OC12CCCC2.
What is the InChIKey of [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The InChIKey is GRPVSGSLGTUFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-3-26-23(28)29-21-20(22(27)30-24(21)11-4-5-12-24)19-14-17(10-9-15(19)2)16-7-6-8-18(25)13-16/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,26,28).
What are the key properties of [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
[3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate has a molecular weight of 409.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 58545474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).