3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one

C34H35FN2O2 — CID 91050881

IUPAC3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
SMILESCC(C)(C)c1ccc(C(C=Cc2ccccc2)=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)cc1
InChIInChI=1S/C34H35FN2O2/c1-33(2,3)29-16-14-26(15-17-29)27(13-12-25-8-5-4-6-9-25)23-32(38)37-20-18-34(19-21-37)24-31(36-39-34)28-10-7-11-30(35)22-28/h4-17,22-24,36H,18-21H2,1-3H3
InChIKeyUMBHHMJWYJEFDA-UHFFFAOYSA-N
MW522.66 g/mol
LogP7.16
Rot. Bonds5

About 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one

3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one (PubChem CID 91050881) has the molecular formula C34H35FN2O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
PubChem CID91050881
Molecular FormulaC34H35FN2O2
Molecular Weight522.66 g/mol
Exact Mass522.27
IUPAC Name3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one
SMILESCC(C)(C)c1ccc(C(C=Cc2ccccc2)=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)cc1
InChIInChI=1S/C34H35FN2O2/c1-33(2,3)29-16-14-26(15-17-29)27(13-12-25-8-5-4-6-9-25)23-32(38)37-20-18-34(19-21-37)24-31(36-39-34)28-10-7-11-30(35)22-28/h4-17,22-24,36H,18-21H2,1-3H3
InChIKeyUMBHHMJWYJEFDA-UHFFFAOYSA-N
XLogP7.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(2-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 90870300
3-(4-Tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91223295
3-(4-Tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91408011
2-[(4-Tert-butylphenyl)methylidene]-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)butan-1-one
CID 90748659
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)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 90845726
N-[2-(4-tert-butylphenyl)ethyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90864831
3-(4-Tert-butylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
CID 90927298
Tert-butyl 3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 90959920
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[(4-methylphenyl)methyl]carbamate
CID 91004234
2,2-Diphenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)propan-1-one
CID 91191433
3-(4-tert-butylphenyl)-N-[(4-methylphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91205202

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one (CID 91050881) is 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one is CC(C)(C)c1ccc(C(C=Cc2ccccc2)=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
The InChIKey is UMBHHMJWYJEFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O2/c1-33(2,3)29-16-14-26(15-17-29)27(13-12-25-8-5-4-6-9-25)23-32(38)37-20-18-34(19-21-37)24-31(36-39-34)28-10-7-11-30(35)22-28/h4-17,22-24,36H,18-21H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one?
3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one has a molecular weight of 522.66 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 91050881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).