2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione

C19H19NO2 — CID 2313216

IUPAC2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione
SMILESCc1cc(C=C2C(=O)CCCC2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C19H19NO2/c1-13-11-15(12-17-18(21)9-6-10-19(17)22)14(2)20(13)16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10H2,1-2H3
InChIKeyALHLEMUQTSHVOW-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.80
Rot. Bonds2

About 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione

2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione (PubChem CID 2313216) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione
PubChem CID2313216
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione
SMILESCc1cc(C=C2C(=O)CCCC2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C19H19NO2/c1-13-11-15(12-17-18(21)9-6-10-19(17)22)14(2)20(13)16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10H2,1-2H3
InChIKeyALHLEMUQTSHVOW-UHFFFAOYSA-N
XLogP3.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.80
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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Related Compounds

N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
(2E)-2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]indan-1-one
CID 12005106
2-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylene}-1H-indene-1,3(2H)-dione
CID 878946
1-[4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)phenyl]ethanone
CID 846102
2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1H-indene-1,3(2H)-dione
CID 878060
2-[[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 2337848
(Z)-4-((2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene)-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 6181903
3-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione
CID 2313209
5,7-Dimethyl-2-phenylpyrrolizin-3-one
CID 127034199
1-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]ethanone
CID 44289159
2-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]cyclohexane-1,3-dione
CID 2741317
(3E)-3-[(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-YL)methylidene]-[1,1'-BI(cyclopentane)]-2-one
CID 24086263

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione (CID 2313216) is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione is Cc1cc(C=C2C(=O)CCCC2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione?
The InChIKey is ALHLEMUQTSHVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-13-11-15(12-17-18(21)9-6-10-19(17)22)14(2)20(13)16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10H2,1-2H3.
What are the key properties of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione?
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione has a molecular weight of 293.37 g/mol, XLogP of 3.80, 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-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 2313216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).