(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile

C22H13N3O3 — CID 71453384

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc3c(c2)C(=O)OC3)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13N3O3/c23-11-15(21-24-18-3-1-2-4-19(18)25-21)9-16-7-8-20(28-16)13-5-6-14-12-27-22(26)17(14)10-13/h1-10H,12H2,(H,24,25)/b15-9+
InChIKeyHQNBEKANKBTGRQ-OQLLNIDSSA-N
MW367.36 g/mol
LogP4.56
Rot. Bonds3

About (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile (PubChem CID 71453384) has the molecular formula C22H13N3O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
PubChem CID71453384
Molecular FormulaC22H13N3O3
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccc3c(c2)C(=O)OC3)o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H13N3O3/c23-11-15(21-24-18-3-1-2-4-19(18)25-21)9-16-7-8-20(28-16)13-5-6-14-12-27-22(26)17(14)10-13/h1-10H,12H2,(H,24,25)/b15-9+
InChIKeyHQNBEKANKBTGRQ-OQLLNIDSSA-N
XLogP4.56
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.56
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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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 6063596
(Z)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50884479
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-nitrophenolate
CID 7367543
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90484481
2-(1H-benzimidazol-2-yl)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 2850991
prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50886930
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
CID 7274580
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
6-[5-[(E)-hydroxyiminomethyl]furan-2-yl]-3H-2-benzofuran-1-one
CID 50887825

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile (CID 71453384) is (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccc3c(c2)C(=O)OC3)o1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile?
The InChIKey is HQNBEKANKBTGRQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H13N3O3/c23-11-15(21-24-18-3-1-2-4-19(18)25-21)9-16-7-8-20(28-16)13-5-6-14-12-27-22(26)17(14)10-13/h1-10H,12H2,(H,24,25)/b15-9+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile has a molecular weight of 367.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 71453384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).