2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile

C20H12FN3O — CID 169130496

IUPAC2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc2ccc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C20H12FN3O/c1-25-20(16(11-22)12-23)15-6-5-13-7-8-18(24-19(13)10-15)14-3-2-4-17(21)9-14/h2-10H,1H3
InChIKeyZGAZUAVDQVOELY-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.45
Rot. Bonds3

About 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile

2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile (PubChem CID 169130496) has the molecular formula C20H12FN3O and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile
PubChem CID169130496
Molecular FormulaC20H12FN3O
Molecular Weight329.33 g/mol
Exact Mass329.10
IUPAC Name2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc2ccc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C20H12FN3O/c1-25-20(16(11-22)12-23)15-6-5-13-7-8-18(24-19(13)10-15)14-3-2-4-17(21)9-14/h2-10H,1H3
InChIKeyZGAZUAVDQVOELY-UHFFFAOYSA-N
XLogP4.45
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile (CID 169130496) is 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccc2ccc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The InChIKey is ZGAZUAVDQVOELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O/c1-25-20(16(11-22)12-23)15-6-5-13-7-8-18(24-19(13)10-15)14-3-2-4-17(21)9-14/h2-10H,1H3.
What are the key properties of 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile?
2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile has a molecular weight of 329.33 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)quinolin-7-yl]-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 169130496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).