(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile

C20H19N3O2 — CID 135498814

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
SMILESCCCCOc1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H19N3O2/c1-2-3-12-25-15-10-8-14(9-11-15)19(24)16(13-21)20-22-17-6-4-5-7-18(17)23-20/h4-11,24H,2-3,12H2,1H3,(H,22,23)/b19-16-
InChIKeyYLNIFRUQGZWONI-MNDPQUGUSA-N
MW333.39 g/mol
LogP4.69
Rot. Bonds6

About (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 135498814) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
PubChem CID135498814
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
SMILESCCCCOc1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H19N3O2/c1-2-3-12-25-15-10-8-14(9-11-15)19(24)16(13-21)20-22-17-6-4-5-7-18(17)23-20/h4-11,24H,2-3,12H2,1H3,(H,22,23)/b19-16-
InChIKeyYLNIFRUQGZWONI-MNDPQUGUSA-N
XLogP4.69
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
CID 5091860
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide
CID 3518334
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 3264487
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135458298
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
N-[(4-butoxyphenyl)methylideneamino]-N'-phenyl-1H-benzimidazole-2-carboximidamide
CID 5230333
2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[(Z)-1-(4-methylphenyl)ethylideneamino]oxybut-2-enenitrile
CID 135927564
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile (CID 135498814) is (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile is CCCCOc1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is YLNIFRUQGZWONI-MNDPQUGUSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-2-3-12-25-15-10-8-14(9-11-15)19(24)16(13-21)20-22-17-6-4-5-7-18(17)23-20/h4-11,24H,2-3,12H2,1H3,(H,22,23)/b19-16-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 333.39 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135498814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).