4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile

C17H17FN2O3 — CID 15022314

IUPAC4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile
SMILESC=C1C(C)=C(C)C(=O)N1c1cc(OCCOC)c(C#N)cc1F
InChIInChI=1S/C17H17FN2O3/c1-10-11(2)17(21)20(12(10)3)15-8-16(23-6-5-22-4)13(9-19)7-14(15)18/h7-8H,3,5-6H2,1-2,4H3
InChIKeyCDQJTRWMWGETJT-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.92
Rot. Bonds5

About 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile

4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile (PubChem CID 15022314) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile
PubChem CID15022314
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile
SMILESC=C1C(C)=C(C)C(=O)N1c1cc(OCCOC)c(C#N)cc1F
InChIInChI=1S/C17H17FN2O3/c1-10-11(2)17(21)20(12(10)3)15-8-16(23-6-5-22-4)13(9-19)7-14(15)18/h7-8H,3,5-6H2,1-2,4H3
InChIKeyCDQJTRWMWGETJT-UHFFFAOYSA-N
XLogP2.92
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile?
The IUPAC name of 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile (CID 15022314) is 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile.
What is the SMILES notation for 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile?
The canonical SMILES for 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile is C=C1C(C)=C(C)C(=O)N1c1cc(OCCOC)c(C#N)cc1F.
What is the InChIKey of 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile?
The InChIKey is CDQJTRWMWGETJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-10-11(2)17(21)20(12(10)3)15-8-16(23-6-5-22-4)13(9-19)7-14(15)18/h7-8H,3,5-6H2,1-2,4H3.
What are the key properties of 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile?
4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile has a molecular weight of 316.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-2-methylidene-5-oxopyrrol-1-yl)-5-fluoro-2-(2-methoxyethoxy)benzonitrile is sourced from PubChem (CID 15022314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).