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

C26H29ClN2O2 — CID 91191036

IUPAC1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4cccc(Cl)c4)NO3)CC2)cc1
InChIInChI=1S/C26H29ClN2O2/c1-25(2,3)21-9-7-19(8-10-21)24(30)11-14-29-15-12-26(13-16-29)18-23(28-31-26)20-5-4-6-22(27)17-20/h4-11,14,17-18,28H,12-13,15-16H2,1-3H3
InChIKeyBMLHXJNNMDKVGO-UHFFFAOYSA-N
MW436.98 g/mol
LogP5.74
Rot. Bonds4

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

1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (PubChem CID 91191036) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
PubChem CID91191036
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4cccc(Cl)c4)NO3)CC2)cc1
InChIInChI=1S/C26H29ClN2O2/c1-25(2,3)21-9-7-19(8-10-21)24(30)11-14-29-15-12-26(13-16-29)18-23(28-31-26)20-5-4-6-22(27)17-20/h4-11,14,17-18,28H,12-13,15-16H2,1-3H3
InChIKeyBMLHXJNNMDKVGO-UHFFFAOYSA-N
XLogP5.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.74
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (CID 91191036) is 1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)C=CN2CCC3(C=C(c4cccc(Cl)c4)NO3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
The InChIKey is BMLHXJNNMDKVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-25(2,3)21-9-7-19(8-10-21)24(30)11-14-29-15-12-26(13-16-29)18-23(28-31-26)20-5-4-6-22(27)17-20/h4-11,14,17-18,28H,12-13,15-16H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?
1-(4-tert-butylphenyl)-3-[3-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one has a molecular weight of 436.98 g/mol, XLogP of 5.74, 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-(3-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 91191036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).