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

C27H32N2O2 — CID 91269513

IUPAC1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
SMILESCc1ccc(C2=CC3(CCN(C=CC(=O)c4ccc(C(C)(C)C)cc4)CC3)ON2)cc1
InChIInChI=1S/C27H32N2O2/c1-20-5-7-21(8-6-20)24-19-27(31-28-24)14-17-29(18-15-27)16-13-25(30)22-9-11-23(12-10-22)26(2,3)4/h5-13,16,19,28H,14-15,17-18H2,1-4H3
InChIKeyAWLFQTMYIIQNGD-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.40
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (PubChem CID 91269513) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
PubChem CID91269513
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
SMILESCc1ccc(C2=CC3(CCN(C=CC(=O)c4ccc(C(C)(C)C)cc4)CC3)ON2)cc1
InChIInChI=1S/C27H32N2O2/c1-20-5-7-21(8-6-20)24-19-27(31-28-24)14-17-29(18-15-27)16-13-25(30)22-9-11-23(12-10-22)26(2,3)4/h5-13,16,19,28H,14-15,17-18H2,1-4H3
InChIKeyAWLFQTMYIIQNGD-UHFFFAOYSA-N
XLogP5.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (CID 91269513) is 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-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-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is Cc1ccc(C2=CC3(CCN(C=CC(=O)c4ccc(C(C)(C)C)cc4)CC3)ON2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
The InChIKey is AWLFQTMYIIQNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-20-5-7-21(8-6-20)24-19-27(31-28-24)14-17-29(18-15-27)16-13-25(30)22-9-11-23(12-10-22)26(2,3)4/h5-13,16,19,28H,14-15,17-18H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-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 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 91269513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).