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

C24H19N3O3 — CID 5291169

IUPACethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccc(C)cc4[nH]3)o2)cc1
InChIInChI=1S/C24H19N3O3/c1-3-29-24(28)17-7-5-16(6-8-17)22-11-9-19(30-22)13-18(14-25)23-26-20-10-4-15(2)12-21(20)27-23/h4-13H,3H2,1-2H3,(H,26,27)/b18-13+
InChIKeyRDDFHTFRYWRJAD-QGOAFFKASA-N
MW397.43 g/mol
LogP5.37
Rot. Bonds5

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

ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate (PubChem CID 5291169) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate
PubChem CID5291169
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Nameethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccc(C)cc4[nH]3)o2)cc1
InChIInChI=1S/C24H19N3O3/c1-3-29-24(28)17-7-5-16(6-8-17)22-11-9-19(30-22)13-18(14-25)23-26-20-10-4-15(2)12-21(20)27-23/h4-13H,3H2,1-2H3,(H,26,27)/b18-13+
InChIKeyRDDFHTFRYWRJAD-QGOAFFKASA-N
XLogP5.37
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.37
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 ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate (CID 5291169) is ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccc(C)cc4[nH]3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
The InChIKey is RDDFHTFRYWRJAD-QGOAFFKASA-N. The full InChI is InChI=1S/C24H19N3O3/c1-3-29-24(28)17-7-5-16(6-8-17)22-11-9-19(30-22)13-18(14-25)23-26-20-10-4-15(2)12-21(20)27-23/h4-13H,3H2,1-2H3,(H,26,27)/b18-13+.
What are the key properties of ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate has a molecular weight of 397.43 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 5291169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).