(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

C114H101N15O6 — CID 158847947

IUPAC(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)CC)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccc(OC)cc3)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccccc3)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OCC1
InChIInChI=1S/C28H21N3O.C24H21N3O2.C23H19N3O.C20H21N3O.C19H19N3O/c1-30-28(21-29)23-18-19-32-27(20-23)17-14-22-12-15-26(16-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-26-24(17-25)19-14-15-29-23(16-19)11-6-18-4-7-20(8-5-18)27(2)21-9-12-22(28-3)13-10-21;1-25-23(17-24)19-14-15-27-22(16-19)13-10-18-8-11-21(12-9-18)26(2)20-6-4-3-5-7-20;1-4-23(5-2)18-9-6-16(7-10-18)8-11-19-14-17(12-13-24-19)20(15-21)22-3;1-4-22(3)17-8-5-15(6-9-17)7-10-18-13-16(11-12-23-18)19(14-20)21-2/h2-17,20H,18-19H2;4-13,16H,14-15H2,2-3H3;3-13,16H,14-15H2,2H3;6-11,14H,4-5,12-13H2,1-2H3;5-10,13H,4,11-12H2,1,3H3/b17-14+,28-23-;11-6+,24-19-;13-10+,23-19-;11-8+,20-17-;10-7+,19-16-
InChIKeyIZBQZDJMXIAONJ-RHMRJFKNSA-N
MW1777.16 g/mol
LogP26.82
Rot. Bonds23

About (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (PubChem CID 158847947) has the molecular formula C114H101N15O6 and a molecular weight of 1777.16 g/mol. Its IUPAC name is (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
PubChem CID158847947
Molecular FormulaC114H101N15O6
Molecular Weight1777.16 g/mol
Exact Mass1775.81
IUPAC Name(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)CC)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccc(OC)cc3)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccccc3)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OCC1
InChIInChI=1S/C28H21N3O.C24H21N3O2.C23H19N3O.C20H21N3O.C19H19N3O/c1-30-28(21-29)23-18-19-32-27(20-23)17-14-22-12-15-26(16-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-26-24(17-25)19-14-15-29-23(16-19)11-6-18-4-7-20(8-5-18)27(2)21-9-12-22(28-3)13-10-21;1-25-23(17-24)19-14-15-27-22(16-19)13-10-18-8-11-21(12-9-18)26(2)20-6-4-3-5-7-20;1-4-23(5-2)18-9-6-16(7-10-18)8-11-19-14-17(12-13-24-19)20(15-21)22-3;1-4-22(3)17-8-5-15(6-9-17)7-10-18-13-16(11-12-23-18)19(14-20)21-2/h2-17,20H,18-19H2;4-13,16H,14-15H2,2-3H3;3-13,16H,14-15H2,2H3;6-11,14H,4-5,12-13H2,1-2H3;5-10,13H,4,11-12H2,1,3H3/b17-14+,28-23-;11-6+,24-19-;13-10+,23-19-;11-8+,20-17-;10-7+,19-16-
InChIKeyIZBQZDJMXIAONJ-RHMRJFKNSA-N
XLogP26.82
TPSA212.33 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms135
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.16
LogP ≤ 526.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (CID 158847947) is (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)CC)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccc(OC)cc3)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(C)c3ccccc3)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(CC)CC)cc2)OCC1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)OCC1.
What is the InChIKey of (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The InChIKey is IZBQZDJMXIAONJ-RHMRJFKNSA-N. The full InChI is InChI=1S/C28H21N3O.C24H21N3O2.C23H19N3O.C20H21N3O.C19H19N3O/c1-30-28(21-29)23-18-19-32-27(20-23)17-14-22-12-15-26(16-13-22)31(24-8-4-2-5-9-24)25-10-6-3-7-11-25;1-26-24(17-25)19-14-15-29-23(16-19)11-6-18-4-7-20(8-5-18)27(2)21-9-12-22(28-3)13-10-21;1-25-23(17-24)19-14-15-27-22(16-19)13-10-18-8-11-21(12-9-18)26(2)20-6-4-3-5-7-20;1-4-23(5-2)18-9-6-16(7-10-18)8-11-19-14-17(12-13-24-19)20(15-21)22-3;1-4-22(3)17-8-5-15(6-9-17)7-10-18-13-16(11-12-23-18)19(14-20)21-2/h2-17,20H,18-19H2;4-13,16H,14-15H2,2-3H3;3-13,16H,14-15H2,2H3;6-11,14H,4-5,12-13H2,1-2H3;5-10,13H,4,11-12H2,1,3H3/b17-14+,28-23-;11-6+,24-19-;13-10+,23-19-;11-8+,20-17-;10-7+,19-16-.
What are the key properties of (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
(2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile has a molecular weight of 1777.16 g/mol, XLogP of 26.82, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[6-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6-[(E)-2-[4-[ethyl(methyl)amino]phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(4-methoxy-N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile;(2Z)-2-isocyano-2-[6-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is sourced from PubChem (CID 158847947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).