(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile

C16H11N3O — CID 22095583

IUPAC(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile
SMILES[C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/OC)\c1ccccc1
InChIInChI=1S/C16H11N3O/c1-19-15(12-18)16(13-7-4-3-5-8-13)14(11-17)9-6-10-20-2/h3-10H,2H3/b10-6+,14-9+,16-15+
InChIKeyDMSDMCFGGFKSDF-IRKZOQGSSA-N
MW261.28 g/mol
LogP3.45
Rot. Bonds4

About (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile

(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile (PubChem CID 22095583) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile.

Molecular Properties

Compound Name(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile
PubChem CID22095583
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile
SMILES[C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/OC)\c1ccccc1
InChIInChI=1S/C16H11N3O/c1-19-15(12-18)16(13-7-4-3-5-8-13)14(11-17)9-6-10-20-2/h3-10H,2H3/b10-6+,14-9+,16-15+
InChIKeyDMSDMCFGGFKSDF-IRKZOQGSSA-N
XLogP3.45
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile 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

[(3E,5E,7Z,9Z)-8,10-dicyano-2-[(E)-2-cyano-2-isocyano-1-phenylethenyl]-10-isocyano-9-phenyldeca-1,3,5,7,9-pentaenylidene]azanide
CID 59061713
9-(iminomethylidene)-1,11-diisocyano-2,10-diphenylundeca-1,3,5,7,10-pentaene-1,3,11-tricarbonitrile
CID 72504206
(2E)-3-chloro-2-isocyano-5,5-diphenylpenta-2,4-dienenitrile
CID 159342387
(Z)-2-isocyano-3-methoxy-3-(4-phenoxyphenyl)prop-2-enenitrile
CID 140739595
3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium
CID 72621130
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
CID 72607118
N-[4-[(1Z,3Z,6E)-1,3,7-tricyano-5-(iminomethylidene)-1,7-diisocyano-6-[4-(methanesulfonamido)phenyl]hepta-1,3,6-trien-2-yl]phenyl]methanesulfonamide
CID 59061752
(E)-2-isocyano-3-naphthalen-2-yl-3-phenylprop-2-enenitrile
CID 59642300
(2Z,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343498
2-cyano-5-methoxy-N,N-dimethylpenta-2,4-dienamide
CID 54524751
N-[4-[(3Z,5E,7E)-2,4-dicyano-7-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-[4-(methanesulfonamido)phenyl]hexa-1,3,5-trienyl]-2-(4-phenylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-1-iminohepta-1,3,5-trien-3-yl]phenyl]methanesulfonamide
CID 59902097
(2E,4E)-2-cyano-N-(3-methoxypropyl)-5-phenylpenta-2,4-dienamide
CID 6076664

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile?
The IUPAC name of (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile (CID 22095583) is (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile.
What is the SMILES notation for (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile?
The canonical SMILES for (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile is [C-]#[N+]/C(C#N)=C(C(/C#N)=C/C=C/OC)\c1ccccc1.
What is the InChIKey of (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile?
The InChIKey is DMSDMCFGGFKSDF-IRKZOQGSSA-N. The full InChI is InChI=1S/C16H11N3O/c1-19-15(12-18)16(13-7-4-3-5-8-13)14(11-17)9-6-10-20-2/h3-10H,2H3/b10-6+,14-9+,16-15+.
What are the key properties of (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile?
(E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile has a molecular weight of 261.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-2-isocyano-4-[(E)-3-methoxyprop-2-enylidene]-3-phenylpent-2-enedinitrile is sourced from PubChem (CID 22095583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).