propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate

C25H21N3O3 — CID 5291127

IUPACpropan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)[nH]c2c1
InChIInChI=1S/C25H21N3O3/c1-15(2)30-25(29)18-7-5-17(6-8-18)23-11-9-20(31-23)13-19(14-26)24-27-21-10-4-16(3)12-22(21)28-24/h4-13,15H,1-3H3,(H,27,28)/b19-13+
InChIKeyZQRKJULTZKEXAO-CPNJWEJPSA-N
MW411.46 g/mol
LogP5.76
Rot. Bonds5

About propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate

propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate (PubChem CID 5291127) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate
PubChem CID5291127
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Namepropan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)[nH]c2c1
InChIInChI=1S/C25H21N3O3/c1-15(2)30-25(29)18-7-5-17(6-8-18)23-11-9-20(31-23)13-19(14-26)24-27-21-10-4-16(3)12-22(21)28-24/h4-13,15H,1-3H3,(H,27,28)/b19-13+
InChIKeyZQRKJULTZKEXAO-CPNJWEJPSA-N
XLogP5.76
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate (CID 5291127) is propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate is Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)[nH]c2c1.
What is the InChIKey of propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
The InChIKey is ZQRKJULTZKEXAO-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-15(2)30-25(29)18-7-5-17(6-8-18)23-11-9-20(31-23)13-19(14-26)24-27-21-10-4-16(3)12-22(21)28-24/h4-13,15H,1-3H3,(H,27,28)/b19-13+.
What are the key properties of propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate has a molecular weight of 411.46 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 5291127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).