2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile

C20H14FN3O2 — CID 169130487

IUPAC2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESC=C/C=C(\C=C)c1cc(=O)c2ccc(C(OC)=C(C#N)C#N)c(F)c2[nH]1
InChIInChI=1S/C20H14FN3O2/c1-4-6-12(5-2)16-9-17(25)14-7-8-15(18(21)19(14)24-16)20(26-3)13(10-22)11-23/h4-9H,1-2H2,3H3,(H,24,25)/b12-6+
InChIKeyWUYLCVWPMULUKG-WUXMJOGZSA-N
MW347.35 g/mol
LogP3.83
Rot. Bonds5

About 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile

2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile (PubChem CID 169130487) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile
PubChem CID169130487
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESC=C/C=C(\C=C)c1cc(=O)c2ccc(C(OC)=C(C#N)C#N)c(F)c2[nH]1
InChIInChI=1S/C20H14FN3O2/c1-4-6-12(5-2)16-9-17(25)14-7-8-15(18(21)19(14)24-16)20(26-3)13(10-22)11-23/h4-9H,1-2H2,3H3,(H,24,25)/b12-6+
InChIKeyWUYLCVWPMULUKG-WUXMJOGZSA-N
XLogP3.83
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[(3E)-hexa-1,3,5-trien-3-yl]-7-methyl-1H-quinolin-4-one
CID 143826563
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-1H-pyridin-4-one
CID 143874745
acetylene;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-methoxy-1H-quinolin-4-one
CID 142895022
2-[(2-fluoro-4-methylphenyl)-methoxymethylidene]propanedinitrile
CID 22308707
2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
CID 169130519
methyl 8-(4-methylbenzoyl)-4-oxo-1H-quinoline-2-carboxylate
CID 90673430
7-chloro-8-methyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 63376863
methyl 5-chloro-8-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 63376397
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706
methyl N-ethenyl-7-methoxy-8-methyl-4-oxo-1H-quinoline-2-carboximidothioate
CID 143401243
4-(2,7-diphenylcarbazol-9-yl)-2-fluoro-6-[(3E)-hexa-1,3,5-trien-3-yl]benzene-1,3-dicarbonitrile
CID 144713808
methyl 8-bromo-6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 46738864

Frequently Asked Questions

What is the IUPAC name of 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile (CID 169130487) is 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile is C=C/C=C(\C=C)c1cc(=O)c2ccc(C(OC)=C(C#N)C#N)c(F)c2[nH]1.
What is the InChIKey of 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile?
The InChIKey is WUYLCVWPMULUKG-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H14FN3O2/c1-4-6-12(5-2)16-9-17(25)14-7-8-15(18(21)19(14)24-16)20(26-3)13(10-22)11-23/h4-9H,1-2H2,3H3,(H,24,25)/b12-6+.
What are the key properties of 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile?
2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile has a molecular weight of 347.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-fluoro-2-[(3E)-hexa-1,3,5-trien-3-yl]-4-oxo-1H-quinolin-7-yl]-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 169130487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).