2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile

C21H16N4O2 — CID 27035934

IUPAC2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1OCc1nc2ccccc2nc1C
InChIInChI=1S/C21H16N4O2/c1-14-19(25-18-6-4-3-5-17(18)24-14)13-27-20-8-7-15(10-21(20)26-2)9-16(11-22)12-23/h3-10H,13H2,1-2H3
InChIKeyMCTFBBZZZFGMAO-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.96
Rot. Bonds5

About 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile

2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 27035934) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID27035934
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1OCc1nc2ccccc2nc1C
InChIInChI=1S/C21H16N4O2/c1-14-19(25-18-6-4-3-5-17(18)24-14)13-27-20-8-7-15(10-21(20)26-2)9-16(11-22)12-23/h3-10H,13H2,1-2H3
InChIKeyMCTFBBZZZFGMAO-UHFFFAOYSA-N
XLogP3.96
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]hydroxylamine
CID 74517639
N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]acetamide
CID 20787648
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride
CID 20787654
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 50872133
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6279629
2-(1H-benzimidazol-2-yl)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 71967336
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5334831
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 21231282
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile (CID 27035934) is 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)ccc1OCc1nc2ccccc2nc1C.
What is the InChIKey of 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is MCTFBBZZZFGMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-14-19(25-18-6-4-3-5-17(18)24-14)13-27-20-8-7-15(10-21(20)26-2)9-16(11-22)12-23/h3-10H,13H2,1-2H3.
What are the key properties of 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 356.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 27035934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).