2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

C22H25NO2 — CID 2337848

IUPAC2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccc(-n2c(C)cc(C=C3C(=O)CC(C)(C)CC3=O)c2C)cc1
InChIInChI=1S/C22H25NO2/c1-14-6-8-18(9-7-14)23-15(2)10-17(16(23)3)11-19-20(24)12-22(4,5)13-21(19)25/h6-11H,12-13H2,1-5H3
InChIKeyVOKIGYWNBZPHBS-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.74
Rot. Bonds2

About 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2337848) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2337848
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCc1ccc(-n2c(C)cc(C=C3C(=O)CC(C)(C)CC3=O)c2C)cc1
InChIInChI=1S/C22H25NO2/c1-14-6-8-18(9-7-14)23-15(2)10-17(16(23)3)11-19-20(24)12-22(4,5)13-21(19)25/h6-11H,12-13H2,1-5H3
InChIKeyVOKIGYWNBZPHBS-UHFFFAOYSA-N
XLogP4.74
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 2337848) is 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is Cc1ccc(-n2c(C)cc(C=C3C(=O)CC(C)(C)CC3=O)c2C)cc1.
What is the InChIKey of 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is VOKIGYWNBZPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-14-6-8-18(9-7-14)23-15(2)10-17(16(23)3)11-19-20(24)12-22(4,5)13-21(19)25/h6-11H,12-13H2,1-5H3.
What are the key properties of 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 335.45 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2337848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).