3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one

C27H32N2O2 — CID 69319141

IUPAC3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
SMILESCCCCCc1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cc1
InChIInChI=1S/C27H32N2O2/c1-2-3-5-8-22-11-13-23(14-12-22)15-16-26(30)29-19-17-27(18-20-29)21-25(28-31-27)24-9-6-4-7-10-24/h4,6-7,9-16H,2-3,5,8,17-21H2,1H3
InChIKeyYRQWSHLSVBMMFF-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.62
Rot. Bonds7

About 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one

3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one (PubChem CID 69319141) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
PubChem CID69319141
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
SMILESCCCCCc1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cc1
InChIInChI=1S/C27H32N2O2/c1-2-3-5-8-22-11-13-23(14-12-22)15-16-26(30)29-19-17-27(18-20-29)21-25(28-31-27)24-9-6-4-7-10-24/h4,6-7,9-16H,2-3,5,8,17-21H2,1H3
InChIKeyYRQWSHLSVBMMFF-UHFFFAOYSA-N
XLogP5.62
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
CID 69323414
2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
CID 76685034
1-[3-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 123292550
(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706428
1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-(pentafluoro-λ6-sulfanyl)prop-2-en-1-one
CID 173159248
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
3-(4-tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 69278500
3-phenyl-8-propan-2-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58873306
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid
CID 134789729

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one (CID 69319141) is 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one is CCCCCc1ccc(C=CC(=O)N2CCC3(CC2)CC(c2ccccc2)=NO3)cc1.
What is the InChIKey of 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
The InChIKey is YRQWSHLSVBMMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-2-3-5-8-22-11-13-23(14-12-22)15-16-26(30)29-19-17-27(18-20-29)21-25(28-31-27)24-9-6-4-7-10-24/h4,6-7,9-16H,2-3,5,8,17-21H2,1H3.
What are the key properties of 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one?
3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one has a molecular weight of 416.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one is sourced from PubChem (CID 69319141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).