1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one

C22H23F2NO — CID 56998488

IUPAC1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one
SMILESCC(C)(C)C#CC=CCC(C(=O)c1ccc(F)c(F)c1)C1(C)C=CC=N1
InChIInChI=1S/C22H23F2NO/c1-21(2,3)12-7-5-6-9-17(22(4)13-8-14-25-22)20(26)16-10-11-18(23)19(24)15-16/h5-6,8,10-11,13-15,17H,9H2,1-4H3
InChIKeyKBHQNPIEVSPOFZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.16
Rot. Bonds5

About 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one

1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one (PubChem CID 56998488) has the molecular formula C22H23F2NO and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one
PubChem CID56998488
Molecular FormulaC22H23F2NO
Molecular Weight355.43 g/mol
Exact Mass355.17
IUPAC Name1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one
SMILESCC(C)(C)C#CC=CCC(C(=O)c1ccc(F)c(F)c1)C1(C)C=CC=N1
InChIInChI=1S/C22H23F2NO/c1-21(2,3)12-7-5-6-9-17(22(4)13-8-14-25-22)20(26)16-10-11-18(23)19(24)15-16/h5-6,8,10-11,13-15,17H,9H2,1-4H3
InChIKeyKBHQNPIEVSPOFZ-UHFFFAOYSA-N
XLogP5.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one (CID 56998488) is 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one is CC(C)(C)C#CC=CCC(C(=O)c1ccc(F)c(F)c1)C1(C)C=CC=N1.
What is the InChIKey of 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one?
The InChIKey is KBHQNPIEVSPOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO/c1-21(2,3)12-7-5-6-9-17(22(4)13-8-14-25-22)20(26)16-10-11-18(23)19(24)15-16/h5-6,8,10-11,13-15,17H,9H2,1-4H3.
What are the key properties of 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one?
1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one has a molecular weight of 355.43 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-8,8-dimethyl-2-(2-methylpyrrol-2-yl)non-4-en-6-yn-1-one is sourced from PubChem (CID 56998488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).