6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C28H28N4O — CID 137226668

IUPAC6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C28H28N4O/c1-18-4-6-21(7-5-18)23-16-24(31-27(33)25(23)26-29-17-30-32-26)22-10-8-19(9-11-22)20-12-14-28(2,3)15-13-20/h4-12,16-17H,13-15H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyBXGLQEVIDTVNPQ-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.40
Rot. Bonds4

About 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226668) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226668
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1
InChIInChI=1S/C28H28N4O/c1-18-4-6-21(7-5-18)23-16-24(31-27(33)25(23)26-29-17-30-32-26)22-10-8-19(9-11-22)20-12-14-28(2,3)15-13-20/h4-12,16-17H,13-15H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyBXGLQEVIDTVNPQ-UHFFFAOYSA-N
XLogP6.40
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226668) is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)cc1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is BXGLQEVIDTVNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-18-4-6-21(7-5-18)23-16-24(31-27(33)25(23)26-29-17-30-32-26)22-10-8-19(9-11-22)20-12-14-28(2,3)15-13-20/h4-12,16-17H,13-15H2,1-3H3,(H,31,33)(H,29,30,32).
What are the key properties of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 436.56 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).