(E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile

C24H24N2O2 — CID 10067892

IUPAC(E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile
SMILESCc1cc(C)cc(/C(C#N)=C(\N=C2/OC(=O)Cc3ccccc32)C(C)(C)C)c1
InChIInChI=1S/C24H24N2O2/c1-15-10-16(2)12-18(11-15)20(14-25)22(24(3,4)5)26-23-19-9-7-6-8-17(19)13-21(27)28-23/h6-12H,13H2,1-5H3/b22-20-,26-23-
InChIKeyDUHOUIAAYXMUNN-KZKDCJJISA-N
MW372.47 g/mol
LogP5.13
Rot. Bonds2

About (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile

(E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile (PubChem CID 10067892) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile
PubChem CID10067892
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name(E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile
SMILESCc1cc(C)cc(/C(C#N)=C(\N=C2/OC(=O)Cc3ccccc32)C(C)(C)C)c1
InChIInChI=1S/C24H24N2O2/c1-15-10-16(2)12-18(11-15)20(14-25)22(24(3,4)5)26-23-19-9-7-6-8-17(19)13-21(27)28-23/h6-12H,13H2,1-5H3/b22-20-,26-23-
InChIKeyDUHOUIAAYXMUNN-KZKDCJJISA-N
XLogP5.13
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile?
The IUPAC name of (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile (CID 10067892) is (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile.
What is the SMILES notation for (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile?
The canonical SMILES for (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile is Cc1cc(C)cc(/C(C#N)=C(\N=C2/OC(=O)Cc3ccccc32)C(C)(C)C)c1.
What is the InChIKey of (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile?
The InChIKey is DUHOUIAAYXMUNN-KZKDCJJISA-N. The full InChI is InChI=1S/C24H24N2O2/c1-15-10-16(2)12-18(11-15)20(14-25)22(24(3,4)5)26-23-19-9-7-6-8-17(19)13-21(27)28-23/h6-12H,13H2,1-5H3/b22-20-,26-23-.
What are the key properties of (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile?
(E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile has a molecular weight of 372.47 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,5-dimethylphenyl)-4,4-dimethyl-3-[(3-oxo-4H-isochromen-1-ylidene)amino]pent-2-enenitrile is sourced from PubChem (CID 10067892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).