(Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile

C19H17N3O3 — CID 1388581

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile
SMILESCOc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C19H17N3O3/c1-24-17-8-7-12(10-18(17)25-2)9-16(23)13(11-20)19-21-14-5-3-4-6-15(14)22-19/h3-8,10,23H,9H2,1-2H3,(H,21,22)/b16-13-
InChIKeyFBYGCGWLXQVYGW-SSZFMOIBSA-N
MW335.36 g/mol
LogP3.62
Rot. Bonds5

About (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile (PubChem CID 1388581) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile
PubChem CID1388581
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile
SMILESCOc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C19H17N3O3/c1-24-17-8-7-12(10-18(17)25-2)9-16(23)13(11-20)19-21-14-5-3-4-6-15(14)22-19/h3-8,10,23H,9H2,1-2H3,(H,21,22)/b16-13-
InChIKeyFBYGCGWLXQVYGW-SSZFMOIBSA-N
XLogP3.62
TPSA91.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile (CID 1388581) is (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile is COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile?
The InChIKey is FBYGCGWLXQVYGW-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-24-17-8-7-12(10-18(17)25-2)9-16(23)13(11-20)19-21-14-5-3-4-6-15(14)22-19/h3-8,10,23H,9H2,1-2H3,(H,21,22)/b16-13-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile has a molecular weight of 335.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-4-(3,4-dimethoxyphenyl)-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 1388581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).