methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate

C18H19N3O2 — CID 15516336

IUPACmethyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(/C=C/N(C)C)=C(C#N)C#N)cc1
InChIInChI=1S/C18H19N3O2/c1-21(2)11-10-15(17(12-19)13-20)7-4-14-5-8-16(9-6-14)18(22)23-3/h5-6,8-11H,4,7H2,1-3H3/b11-10+
InChIKeyVATGOKBLHMDKRQ-ZHACJKMWSA-N
MW309.37 g/mol
LogP2.82
Rot. Bonds6

About methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate

methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate (PubChem CID 15516336) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate
PubChem CID15516336
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Namemethyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate
SMILESCOC(=O)c1ccc(CCC(/C=C/N(C)C)=C(C#N)C#N)cc1
InChIInChI=1S/C18H19N3O2/c1-21(2)11-10-15(17(12-19)13-20)7-4-14-5-8-16(9-6-14)18(22)23-3/h5-6,8-11H,4,7H2,1-3H3/b11-10+
InChIKeyVATGOKBLHMDKRQ-ZHACJKMWSA-N
XLogP2.82
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate (CID 15516336) is methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate is COC(=O)c1ccc(CCC(/C=C/N(C)C)=C(C#N)C#N)cc1.
What is the InChIKey of methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate?
The InChIKey is VATGOKBLHMDKRQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-21(2)11-10-15(17(12-19)13-20)7-4-14-5-8-16(9-6-14)18(22)23-3/h5-6,8-11H,4,7H2,1-3H3/b11-10+.
What are the key properties of methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate?
methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate has a molecular weight of 309.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(dicyanomethylidene)-5-(dimethylamino)pent-4-enyl]benzoate is sourced from PubChem (CID 15516336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).