5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one

C26H26N2O4 — CID 138627404

IUPAC5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
SMILESCCc1ccc(N2C(=O)N(c3ccc(C)cc3)C(O)(c3cccc(O)c3)C23COC3)cc1
InChIInChI=1S/C26H26N2O4/c1-3-19-9-13-21(14-10-19)27-24(30)28(22-11-7-18(2)8-12-22)26(31,25(27)16-32-17-25)20-5-4-6-23(29)15-20/h4-15,29,31H,3,16-17H2,1-2H3
InChIKeyFNACVGIALMBLMG-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.32
Rot. Bonds4

About 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one

5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 138627404) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
PubChem CID138627404
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
SMILESCCc1ccc(N2C(=O)N(c3ccc(C)cc3)C(O)(c3cccc(O)c3)C23COC3)cc1
InChIInChI=1S/C26H26N2O4/c1-3-19-9-13-21(14-10-19)27-24(30)28(22-11-7-18(2)8-12-22)26(31,25(27)16-32-17-25)20-5-4-6-23(29)15-20/h4-15,29,31H,3,16-17H2,1-2H3
InChIKeyFNACVGIALMBLMG-UHFFFAOYSA-N
XLogP4.32
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one (CID 138627404) is 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one is CCc1ccc(N2C(=O)N(c3ccc(C)cc3)C(O)(c3cccc(O)c3)C23COC3)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is FNACVGIALMBLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-3-19-9-13-21(14-10-19)27-24(30)28(22-11-7-18(2)8-12-22)26(31,25(27)16-32-17-25)20-5-4-6-23(29)15-20/h4-15,29,31H,3,16-17H2,1-2H3.
What are the key properties of 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 430.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-8-hydroxy-8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 138627404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).