2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile

C21H15F2N3O2 — CID 169130415

IUPAC2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESC=C/C=C(\C(=C)F)c1cc(OC)c2ccc(C(OC)=C(C#N)C#N)c(F)c2n1
InChIInChI=1S/C21H15F2N3O2/c1-5-6-14(12(2)22)17-9-18(27-3)15-7-8-16(19(23)20(15)26-17)21(28-4)13(10-24)11-25/h5-9H,1-2H2,3-4H3/b14-6+
InChIKeyMTKKQNMAFWCOGE-MKMNVTDBSA-N
MW379.37 g/mol
LogP4.84
Rot. Bonds6

About 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile

2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile (PubChem CID 169130415) has the molecular formula C21H15F2N3O2 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile
PubChem CID169130415
Molecular FormulaC21H15F2N3O2
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile
SMILESC=C/C=C(\C(=C)F)c1cc(OC)c2ccc(C(OC)=C(C#N)C#N)c(F)c2n1
InChIInChI=1S/C21H15F2N3O2/c1-5-6-14(12(2)22)17-9-18(27-3)15-7-8-16(19(23)20(15)26-17)21(28-4)13(10-24)11-25/h5-9H,1-2H2,3-4H3/b14-6+
InChIKeyMTKKQNMAFWCOGE-MKMNVTDBSA-N
XLogP4.84
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile (CID 169130415) is 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile is C=C/C=C(\C(=C)F)c1cc(OC)c2ccc(C(OC)=C(C#N)C#N)c(F)c2n1.
What is the InChIKey of 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile?
The InChIKey is MTKKQNMAFWCOGE-MKMNVTDBSA-N. The full InChI is InChI=1S/C21H15F2N3O2/c1-5-6-14(12(2)22)17-9-18(27-3)15-7-8-16(19(23)20(15)26-17)21(28-4)13(10-24)11-25/h5-9H,1-2H2,3-4H3/b14-6+.
What are the key properties of 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile?
2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile has a molecular weight of 379.37 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-fluoro-2-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-4-methoxyquinolin-7-yl]-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 169130415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).