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

C26H30N2O2 — CID 90959092

IUPAC1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCCCCc1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C26H30N2O2/c1-2-3-7-21-10-12-23(13-11-21)25(29)14-17-28-18-15-26(16-19-28)20-24(27-30-26)22-8-5-4-6-9-22/h4-6,8-14,17,20,27H,2-3,7,15-16,18-19H2,1H3
InChIKeyVFPBCQISXNYKQE-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.14
Rot. Bonds7

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

1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (PubChem CID 90959092) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
PubChem CID90959092
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCCCCc1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C26H30N2O2/c1-2-3-7-21-10-12-23(13-11-21)25(29)14-17-28-18-15-26(16-19-28)20-24(27-30-26)22-8-5-4-6-9-22/h4-6,8-14,17,20,27H,2-3,7,15-16,18-19H2,1H3
InChIKeyVFPBCQISXNYKQE-UHFFFAOYSA-N
XLogP5.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[4-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 24757860
Cambridge id 5213811
CID 5718747
(Z)-1-(4-methylphenyl)-3-phenyl-3-piperidin-1-ylprop-2-en-1-one
CID 6373216
(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one
CID 135034122
3-(3-Phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 90897322
(e,e)-1-(4-Methylphenyl)-5-phenyl-5-(piperidin-1-yl)penta-2,4-dien-1-one
CID 129753076
(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-(3-methylphenyl)prop-2-en-1-one
CID 135033781
(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-(4-methylphenyl)prop-2-en-1-one
CID 135034190
(Z)-1-(4-acetylphenyl)-3-(4-butylphenyl)-3-(diethylamino)prop-2-en-1-one
CID 135034192
(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-(4-ethenylphenyl)prop-2-en-1-one
CID 135034194
3-(Diethylamino)-1-(4-methylphenyl)-3-phenyl-2-propen-1-one
CID 5337879
2-(4-Acetylphenyl)-8a-methyl-3-phenylindolizin-1-one
CID 46221134

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (CID 90959092) is 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is CCCCc1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The InChIKey is VFPBCQISXNYKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-2-3-7-21-10-12-23(13-11-21)25(29)14-17-28-18-15-26(16-19-28)20-24(27-30-26)22-8-5-4-6-9-22/h4-6,8-14,17,20,27H,2-3,7,15-16,18-19H2,1H3.
What are the key properties of 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one has a molecular weight of 402.54 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is sourced from PubChem (CID 90959092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).