2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile

C26H28N4O4 — CID 158026407

IUPAC2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile
SMILESCC(C)(C)Oc1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(OC(C)(C)C)cc2O)c(O)c1
InChIInChI=1S/C26H28N4O4/c1-25(2,3)33-19-9-7-17(23(31)11-19)15-29-21(13-27)22(14-28)30-16-18-8-10-20(12-24(18)32)34-26(4,5)6/h7-12,15-16,31-32H,1-6H3/b22-21?,29-15+,30-16+
InChIKeyZOSCVAPBPAVYBI-KIQHRPFLSA-N
MW460.53 g/mol
LogP5.25
Rot. Bonds6

About 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile

2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile (PubChem CID 158026407) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile
PubChem CID158026407
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile
SMILESCC(C)(C)Oc1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(OC(C)(C)C)cc2O)c(O)c1
InChIInChI=1S/C26H28N4O4/c1-25(2,3)33-19-9-7-17(23(31)11-19)15-29-21(13-27)22(14-28)30-16-18-8-10-20(12-24(18)32)34-26(4,5)6/h7-12,15-16,31-32H,1-6H3/b22-21?,29-15+,30-16+
InChIKeyZOSCVAPBPAVYBI-KIQHRPFLSA-N
XLogP5.25
TPSA131.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-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

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile?
The IUPAC name of 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile (CID 158026407) is 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile?
The canonical SMILES for 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile is CC(C)(C)Oc1ccc(/C=N/C(C#N)=C(C#N)/N=C/c2ccc(OC(C)(C)C)cc2O)c(O)c1.
What is the InChIKey of 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile?
The InChIKey is ZOSCVAPBPAVYBI-KIQHRPFLSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-25(2,3)33-19-9-7-17(23(31)11-19)15-29-21(13-27)22(14-28)30-16-18-8-10-20(12-24(18)32)34-26(4,5)6/h7-12,15-16,31-32H,1-6H3/b22-21?,29-15+,30-16+.
What are the key properties of 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile?
2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile has a molecular weight of 460.53 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 158026407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).