2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate

C21H11ClN3O3- — CID 7274580

IUPAC2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2C(=O)[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H12ClN3O3/c22-13-5-7-15(21(26)27)16(10-13)19-8-6-14(28-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)(H,26,27)/p-1/b12-9+
InChIKeyMSJLKHFYVSOROP-FMIVXFBMSA-M
MW388.79 g/mol
LogP3.90
Rot. Bonds4

About 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate

2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate (PubChem CID 7274580) has the molecular formula C21H11ClN3O3- and a molecular weight of 388.79 g/mol. Its IUPAC name is 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate.

Molecular Properties

Compound Name2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
PubChem CID7274580
Molecular FormulaC21H11ClN3O3-
Molecular Weight388.79 g/mol
Exact Mass388.05
IUPAC Name2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate
SMILESN#C/C(=C\c1ccc(-c2cc(Cl)ccc2C(=O)[O-])o1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H12ClN3O3/c22-13-5-7-15(21(26)27)16(10-13)19-8-6-14(28-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)(H,26,27)/p-1/b12-9+
InChIKeyMSJLKHFYVSOROP-FMIVXFBMSA-M
XLogP3.90
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 53.90
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-(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
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]prop-2-enenitrile
CID 6063596
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-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile;hydrochloride
CID 90486045
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(9,10-dioxoanthracen-2-yl)furan-2-yl]prop-2-enenitrile
CID 6045594
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]prop-2-enenitrile
CID 2869837
(E)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 135782554
(E)-2-(1H-benzimidazol-2-yl)-3-[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]prop-2-enenitrile
CID 71453384
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
3-[5-(4-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135525960

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate?
The IUPAC name of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate (CID 7274580) is 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate.
What is the SMILES notation for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate?
The canonical SMILES for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate is N#C/C(=C\c1ccc(-c2cc(Cl)ccc2C(=O)[O-])o1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate?
The InChIKey is MSJLKHFYVSOROP-FMIVXFBMSA-M. The full InChI is InChI=1S/C21H12ClN3O3/c22-13-5-7-15(21(26)27)16(10-13)19-8-6-14(28-19)9-12(11-23)20-24-17-3-1-2-4-18(17)25-20/h1-10H,(H,24,25)(H,26,27)/p-1/b12-9+.
What are the key properties of 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate?
2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate has a molecular weight of 388.79 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]-4-chlorobenzoate is sourced from PubChem (CID 7274580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).