2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile

C17H17N3O3 — CID 39973899

IUPAC2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C17H17N3O3/c1-22-16-9-13(8-14(10-18)11-19)4-5-15(16)23-12-17(21)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,12H2,1H3
InChIKeyMQWPKVNINSKPJB-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.13
Rot. Bonds5

About 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile

2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile (PubChem CID 39973899) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
PubChem CID39973899
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C17H17N3O3/c1-22-16-9-13(8-14(10-18)11-19)4-5-15(16)23-12-17(21)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,12H2,1H3
InChIKeyMQWPKVNINSKPJB-UHFFFAOYSA-N
XLogP2.13
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-oxo-2-pyrrolidin-1-ylethoxy)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

2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
CID 39974223
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 783087
2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
CID 4778584
N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
CID 4694039
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
ethyl 4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazine-1-carboxylate
CID 36860916
4-[[4-[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17463724
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile (CID 39973899) is 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile?
The InChIKey is MQWPKVNINSKPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-22-16-9-13(8-14(10-18)11-19)4-5-15(16)23-12-17(21)20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,12H2,1H3.
What are the key properties of 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile?
2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile has a molecular weight of 311.34 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 39973899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).