(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile

C21H19N3O2 — CID 7911627

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile
SMILESCCOc1cc2c(cc1/C=C(\C#N)c1nc3ccccc3[nH]1)O[C@H](C)C2
InChIInChI=1S/C21H19N3O2/c1-3-25-19-10-14-8-13(2)26-20(14)11-15(19)9-16(12-22)21-23-17-6-4-5-7-18(17)24-21/h4-7,9-11,13H,3,8H2,1-2H3,(H,23,24)/b16-9+/t13-/m1/s1
InChIKeyWNTAVBXOFVUYDD-BPKVKKHESA-N
MW345.40 g/mol
LogP4.35
Rot. Bonds4

About (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile (PubChem CID 7911627) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile
PubChem CID7911627
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile
SMILESCCOc1cc2c(cc1/C=C(\C#N)c1nc3ccccc3[nH]1)O[C@H](C)C2
InChIInChI=1S/C21H19N3O2/c1-3-25-19-10-14-8-13(2)26-20(14)11-15(19)9-16(12-22)21-23-17-6-4-5-7-18(17)24-21/h4-7,9-11,13H,3,8H2,1-2H3,(H,23,24)/b16-9+/t13-/m1/s1
InChIKeyWNTAVBXOFVUYDD-BPKVKKHESA-N
XLogP4.35
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 75412987
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-diethoxy-5-nitrophenyl)prop-2-enenitrile
CID 110533873
(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7514992
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
(E)-2-cyano-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 6213529
ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7480420
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile (CID 7911627) is (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile is CCOc1cc2c(cc1/C=C(\C#N)c1nc3ccccc3[nH]1)O[C@H](C)C2.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile?
The InChIKey is WNTAVBXOFVUYDD-BPKVKKHESA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-25-19-10-14-8-13(2)26-20(14)11-15(19)9-16(12-22)21-23-17-6-4-5-7-18(17)24-21/h4-7,9-11,13H,3,8H2,1-2H3,(H,23,24)/b16-9+/t13-/m1/s1.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile has a molecular weight of 345.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile is sourced from PubChem (CID 7911627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).