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

C27H32N2O2 — CID 90949268

IUPAC1-(4-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCCCCCc1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C27H32N2O2/c1-2-3-5-8-22-11-13-24(14-12-22)26(30)15-18-29-19-16-27(17-20-29)21-25(28-31-27)23-9-6-4-7-10-23/h4,6-7,9-15,18,21,28H,2-3,5,8,16-17,19-20H2,1H3
InChIKeyNSADMDBKHIBTTH-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.53
Rot. Bonds8

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

1-(4-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (PubChem CID 90949268) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(4-pentylphenyl)-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-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
PubChem CID90949268
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name1-(4-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one
SMILESCCCCCc1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1
InChIInChI=1S/C27H32N2O2/c1-2-3-5-8-22-11-13-24(14-12-22)26(30)15-18-29-19-16-27(17-20-29)21-25(28-31-27)23-9-6-4-7-10-23/h4,6-7,9-15,18,21,28H,2-3,5,8,16-17,19-20H2,1H3
InChIKeyNSADMDBKHIBTTH-UHFFFAOYSA-N
XLogP5.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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-(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
2-(4-Acetylphenyl)-8a-methyl-3-phenylindolizin-1-one
CID 46221134
(E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24757861
[1-[4-(2-Aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 57237537
[1-[4-(2-Aminoethoxyamino)-4-phenylbut-3-enyl]piperidin-4-yl]-(3-methylphenyl)methanone
CID 57302315

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylphenyl)-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-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one (CID 90949268) is 1-(4-pentylphenyl)-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-pentylphenyl)-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-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one is CCCCCc1ccc(C(=O)C=CN2CCC3(C=C(c4ccccc4)NO3)CC2)cc1.
What is the InChIKey of 1-(4-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
The InChIKey is NSADMDBKHIBTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-2-3-5-8-22-11-13-24(14-12-22)26(30)15-18-29-19-16-27(17-20-29)21-25(28-31-27)23-9-6-4-7-10-23/h4,6-7,9-15,18,21,28H,2-3,5,8,16-17,19-20H2,1H3.
What are the key properties of 1-(4-pentylphenyl)-3-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)prop-2-en-1-one?
1-(4-pentylphenyl)-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 416.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylphenyl)-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 90949268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).