8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

C27H33ClN2O2 — CID 91212936

IUPAC8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCc1ccc(C(C)N2C(=O)C(c3cc(O)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C27H33ClN2O2/c1-17-6-8-19(9-7-17)18(2)30-25(32)24(20-14-22(28)16-23(31)15-20)29-27(30)12-10-21(11-13-27)26(3,4)5/h6-9,14-16,18,21,31H,10-13H2,1-5H3
InChIKeyCTEZPILSIPIXTM-UHFFFAOYSA-N
MW453.03 g/mol
LogP6.68
Rot. Bonds3

About 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one

8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (PubChem CID 91212936) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.

Molecular Properties

Compound Name8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
PubChem CID91212936
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
SMILESCc1ccc(C(C)N2C(=O)C(c3cc(O)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C27H33ClN2O2/c1-17-6-8-19(9-7-17)18(2)30-25(32)24(20-14-22(28)16-23(31)15-20)29-27(30)12-10-21(11-13-27)26(3,4)5/h6-9,14-16,18,21,31H,10-13H2,1-5H3
InChIKeyCTEZPILSIPIXTM-UHFFFAOYSA-N
XLogP6.68
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The IUPAC name of 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one (CID 91212936) is 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one.
What is the SMILES notation for 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The canonical SMILES for 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is Cc1ccc(C(C)N2C(=O)C(c3cc(O)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
The InChIKey is CTEZPILSIPIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O2/c1-17-6-8-19(9-7-17)18(2)30-25(32)24(20-14-22(28)16-23(31)15-20)29-27(30)12-10-21(11-13-27)26(3,4)5/h6-9,14-16,18,21,31H,10-13H2,1-5H3.
What are the key properties of 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one?
8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one has a molecular weight of 453.03 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-(3-chloro-5-hydroxyphenyl)-4-[1-(4-methylphenyl)ethyl]-1,4-diazaspiro[4.5]dec-1-en-3-one is sourced from PubChem (CID 91212936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).