ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane

C33H47NO — CID 142803586

IUPACethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane
SMILESC.C#C/C(=C\c1cc(C)n(-c2ccc(CC)cc2)c1C)C(=O)Cc1ccccc1.CC.CC.CC
InChIInChI=1S/C26H25NO.3C2H6.CH4/c1-5-21-12-14-25(15-13-21)27-19(3)16-24(20(27)4)18-23(6-2)26(28)17-22-10-8-7-9-11-22;3*1-2;/h2,7-16,18H,5,17H2,1,3-4H3;3*1-2H3;1H4/b23-18+;;;;
InChIKeyOCPGJBHBWKGYIX-CUJVKOGHSA-N
MW473.75 g/mol
LogP9.20
Rot. Bonds6

About ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane

ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane (PubChem CID 142803586) has the molecular formula C33H47NO and a molecular weight of 473.75 g/mol. Its IUPAC name is ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane.

Molecular Properties

Compound Nameethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane
PubChem CID142803586
Molecular FormulaC33H47NO
Molecular Weight473.75 g/mol
Exact Mass473.37
IUPAC Nameethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane
SMILESC.C#C/C(=C\c1cc(C)n(-c2ccc(CC)cc2)c1C)C(=O)Cc1ccccc1.CC.CC.CC
InChIInChI=1S/C26H25NO.3C2H6.CH4/c1-5-21-12-14-25(15-13-21)27-19(3)16-24(20(27)4)18-23(6-2)26(28)17-22-10-8-7-9-11-22;3*1-2;/h2,7-16,18H,5,17H2,1,3-4H3;3*1-2H3;1H4/b23-18+;;;;
InChIKeyOCPGJBHBWKGYIX-CUJVKOGHSA-N
XLogP9.20
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Acetylphenyl)-2,5-dimethylpyrrole
CID 522805
2-Methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one
CID 2998089
4-(2,5-dimethyl-1H-pyrrol-1-yl)-N-(2-ethylphenyl)benzamide
CID 748196
(2E)-2-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]indan-1-one
CID 12005106
1-(3-(2-(6-Methylpyridin-2-yl)ethynyl)phenyl)ethanone
CID 18763228
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-phenylpyrrol-3-yl)methylidene]cyclohexane-1,3-dione
CID 2313216
2-[[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 2337848
(E)-3-(dimethylamino)-1-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]-2-propen-1-one
CID 1481657
4-(2,5-dimethylpyrrol-1-yl)-N-phenylbenzamide
CID 902576
3-[(2,5-Dimethyl-1-phenylpyrrol-3-yl)methylidene]pentane-2,4-dione
CID 2313209

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
The IUPAC name of ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane (CID 142803586) is ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane.
What is the SMILES notation for ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
The canonical SMILES for ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane is C.C#C/C(=C\c1cc(C)n(-c2ccc(CC)cc2)c1C)C(=O)Cc1ccccc1.CC.CC.CC.
What is the InChIKey of ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
The InChIKey is OCPGJBHBWKGYIX-CUJVKOGHSA-N. The full InChI is InChI=1S/C26H25NO.3C2H6.CH4/c1-5-21-12-14-25(15-13-21)27-19(3)16-24(20(27)4)18-23(6-2)26(28)17-22-10-8-7-9-11-22;3*1-2;/h2,7-16,18H,5,17H2,1,3-4H3;3*1-2H3;1H4/b23-18+;;;;.
What are the key properties of ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane?
ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane has a molecular weight of 473.75 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylpent-4-yn-2-one;methane is sourced from PubChem (CID 142803586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).