2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile

C25H18N4O3 — CID 139242457

IUPAC2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
SMILESCN1/C(=C\C2C(=O)C(/C=C3/Oc4ccccc4N3C)C2=C(C#N)C#N)Oc2ccccc21
InChIInChI=1S/C25H18N4O3/c1-28-18-7-3-5-9-20(18)31-22(28)11-16-24(15(13-26)14-27)17(25(16)30)12-23-29(2)19-8-4-6-10-21(19)32-23/h3-12,16-17H,1-2H3/b22-11+,23-12+
InChIKeyNYDNFFYIGHJVBG-LCHFAGMQSA-N
MW422.44 g/mol
LogP3.89
Rot. Bonds2

About 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile

2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile (PubChem CID 139242457) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
PubChem CID139242457
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
SMILESCN1/C(=C\C2C(=O)C(/C=C3/Oc4ccccc4N3C)C2=C(C#N)C#N)Oc2ccccc21
InChIInChI=1S/C25H18N4O3/c1-28-18-7-3-5-9-20(18)31-22(28)11-16-24(15(13-26)14-27)17(25(16)30)12-23-29(2)19-8-4-6-10-21(19)32-23/h3-12,16-17H,1-2H3/b22-11+,23-12+
InChIKeyNYDNFFYIGHJVBG-LCHFAGMQSA-N
XLogP3.89
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile 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 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile?
The IUPAC name of 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile (CID 139242457) is 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile.
What is the SMILES notation for 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile?
The canonical SMILES for 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile is CN1/C(=C\C2C(=O)C(/C=C3/Oc4ccccc4N3C)C2=C(C#N)C#N)Oc2ccccc21.
What is the InChIKey of 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile?
The InChIKey is NYDNFFYIGHJVBG-LCHFAGMQSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-28-18-7-3-5-9-20(18)31-22(28)11-16-24(15(13-26)14-27)17(25(16)30)12-23-29(2)19-8-4-6-10-21(19)32-23/h3-12,16-17H,1-2H3/b22-11+,23-12+.
What are the key properties of 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile?
2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile has a molecular weight of 422.44 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile is sourced from PubChem (CID 139242457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).