[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C28H20N4O5 — CID 135474074

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC/C(O)=C(\C#N)c4nc5ccccc5[nH]4)cc3C2=O)c1
InChIInChI=1S/C28H20N4O5/c1-15-7-8-16(2)23(11-15)32-26(34)18-10-9-17(12-19(18)27(32)35)28(36)37-14-24(33)20(13-29)25-30-21-5-3-4-6-22(21)31-25/h3-12,33H,14H2,1-2H3,(H,30,31)/b24-20-
InChIKeyAYGIQQSXCAVGJY-GFMRDNFCSA-N
MW492.49 g/mol
LogP4.63
Rot. Bonds5

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 135474074) has the molecular formula C28H20N4O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID135474074
Molecular FormulaC28H20N4O5
Molecular Weight492.49 g/mol
Exact Mass492.14
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC/C(O)=C(\C#N)c4nc5ccccc5[nH]4)cc3C2=O)c1
InChIInChI=1S/C28H20N4O5/c1-15-7-8-16(2)23(11-15)32-26(34)18-10-9-17(12-19(18)27(32)35)28(36)37-14-24(33)20(13-29)25-30-21-5-3-4-6-22(21)31-25/h3-12,33H,14H2,1-2H3,(H,30,31)/b24-20-
InChIKeyAYGIQQSXCAVGJY-GFMRDNFCSA-N
XLogP4.63
TPSA136.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 135466319
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 137295295
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 3307322
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 137300438
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(trifluoromethyl)benzoate
CID 135719865
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 136679198
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(ethoxycarbonylamino)benzoate
CID 135935040
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 135474074) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OC/C(O)=C(\C#N)c4nc5ccccc5[nH]4)cc3C2=O)c1.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is AYGIQQSXCAVGJY-GFMRDNFCSA-N. The full InChI is InChI=1S/C28H20N4O5/c1-15-7-8-16(2)23(11-15)32-26(34)18-10-9-17(12-19(18)27(32)35)28(36)37-14-24(33)20(13-29)25-30-21-5-3-4-6-22(21)31-25/h3-12,33H,14H2,1-2H3,(H,30,31)/b24-20-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 135474074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).