2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile

C21H14FN3O2 — CID 169130519

IUPAC2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc2c(OC)cc(-c3ccccc3)nc2c1F
InChIInChI=1S/C21H14FN3O2/c1-26-18-10-17(13-6-4-3-5-7-13)25-20-15(18)8-9-16(19(20)22)21(27-2)14(11-23)12-24/h3-10H,1-2H3
InChIKeyHDNYEGOYNVMZJG-UHFFFAOYSA-N
MW359.36 g/mol
LogP4.45
Rot. Bonds4

About 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile

2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile (PubChem CID 169130519) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
PubChem CID169130519
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
SMILESCOC(=C(C#N)C#N)c1ccc2c(OC)cc(-c3ccccc3)nc2c1F
InChIInChI=1S/C21H14FN3O2/c1-26-18-10-17(13-6-4-3-5-7-13)25-20-15(18)8-9-16(19(20)22)21(27-2)14(11-23)12-24/h3-10H,1-2H3
InChIKeyHDNYEGOYNVMZJG-UHFFFAOYSA-N
XLogP4.45
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 54.45
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'}

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Related Compounds

2-[(6-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile
CID 169130430
4,7,8-trimethoxy-2-phenylquinoline
CID 20743676
(E)-3-amino-3-(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-[N'-(3-hydroxy-3-methylcyclobutyl)carbamimidoyl]prop-2-enamide
CID 169130454
(Z)-3-(5-fluoro-4-methoxy-2-phenylquinolin-7-yl)-2-isocyano-3-methoxyprop-2-enenitrile
CID 176738687
7-bromo-4-ethoxy-8-fluoro-2-phenylquinoline
CID 169130530
6-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl chloride
CID 169130449
4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline
CID 70909545
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706
(8-methoxy-2-phenylquinolin-4-yl)hydrazine
CID 62252630
4-methoxy-2-(4-methylphenyl)-8-(trifluoromethyl)quinoline
CID 20711982
5-fluoro-4-methoxy-2-phenylpyridine
CID 133096136
2-(5-fluoro-4-methoxy-2-phenylquinoline-7-carbonyl)propanedinitrile
CID 169130528

Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile (CID 169130519) is 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile is COC(=C(C#N)C#N)c1ccc2c(OC)cc(-c3ccccc3)nc2c1F.
What is the InChIKey of 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile?
The InChIKey is HDNYEGOYNVMZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2/c1-26-18-10-17(13-6-4-3-5-7-13)25-20-15(18)8-9-16(19(20)22)21(27-2)14(11-23)12-24/h3-10H,1-2H3.
What are the key properties of 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile?
2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile has a molecular weight of 359.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-4-methoxy-2-phenylquinolin-7-yl)-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 169130519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).