2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone

C25H30N2O2 — CID 91428603

IUPAC2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H30N2O2/c1-24(2,3)21-11-9-19(10-12-21)17-23(28)27-15-13-25(14-16-27)18-22(26-29-25)20-7-5-4-6-8-20/h4-12,18,26H,13-17H2,1-3H3
InChIKeyXTGWMWUCUMVBTN-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.46
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone

2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone (PubChem CID 91428603) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone
PubChem CID91428603
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone
SMILESCC(C)(C)c1ccc(CC(=O)N2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C25H30N2O2/c1-24(2,3)21-11-9-19(10-12-21)17-23(28)27-15-13-25(14-16-27)18-22(26-29-25)20-7-5-4-6-8-20/h4-12,18,26H,13-17H2,1-3H3
InChIKeyXTGWMWUCUMVBTN-UHFFFAOYSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
CID 90817541
3-(4-tert-butylphenyl)-N-(2-ethylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90997026
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenylphenyl)carbamate
CID 91408960
3-(4-tert-butylphenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90799149
3-phenyl-N-(2-propylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91374336
1-(4-tert-butylphenyl)-2-methyl-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91372234
3-tert-butyl-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
CID 91343337
1-[2-(4-fluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 22240695
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate
CID 91489585
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 91242937
2-(4-tert-butylphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110766836

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone (CID 91428603) is 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone is CC(C)(C)c1ccc(CC(=O)N2CCC3(C=C(c4ccccc4)NO3)CC2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone?
The InChIKey is XTGWMWUCUMVBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-24(2,3)21-11-9-19(10-12-21)17-23(28)27-15-13-25(14-16-27)18-22(26-29-25)20-7-5-4-6-8-20/h4-12,18,26H,13-17H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone?
2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone has a molecular weight of 390.53 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)ethanone is sourced from PubChem (CID 91428603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).