[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

C26H28FNO4 — CID 58436311

IUPAC[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2c(CC)ccc(-c3ccc(F)cc3)c2C)C(=O)OC12CCCC2
InChIInChI=1S/C26H28FNO4/c1-4-17-10-13-20(18-8-11-19(27)12-9-18)16(3)21(17)22-23(31-25(30)28-5-2)26(32-24(22)29)14-6-7-15-26/h8-13H,4-7,14-15H2,1-3H3,(H,28,30)
InChIKeyRFICLSGIFDCXSQ-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.69
Rot. Bonds5

About [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate

[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (PubChem CID 58436311) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
PubChem CID58436311
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate
SMILESCCNC(=O)OC1=C(c2c(CC)ccc(-c3ccc(F)cc3)c2C)C(=O)OC12CCCC2
InChIInChI=1S/C26H28FNO4/c1-4-17-10-13-20(18-8-11-19(27)12-9-18)16(3)21(17)22-23(31-25(30)28-5-2)26(32-24(22)29)14-6-7-15-26/h8-13H,4-7,14-15H2,1-3H3,(H,28,30)
InChIKeyRFICLSGIFDCXSQ-UHFFFAOYSA-N
XLogP5.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The IUPAC name of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate (CID 58436311) is [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate.
What is the SMILES notation for [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The canonical SMILES for [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is CCNC(=O)OC1=C(c2c(CC)ccc(-c3ccc(F)cc3)c2C)C(=O)OC12CCCC2.
What is the InChIKey of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
The InChIKey is RFICLSGIFDCXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-4-17-10-13-20(18-8-11-19(27)12-9-18)16(3)21(17)22-23(31-25(30)28-5-2)26(32-24(22)29)14-6-7-15-26/h8-13H,4-7,14-15H2,1-3H3,(H,28,30).
What are the key properties of [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate?
[3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate has a molecular weight of 437.51 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-ethyl-3-(4-fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 58436311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).