(Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile

C18H15N3O3 — CID 135522058

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile
SMILESCOc1cccc(OC)c1/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H15N3O3/c1-23-14-8-5-9-15(24-2)16(14)17(22)11(10-19)18-20-12-6-3-4-7-13(12)21-18/h3-9,22H,1-2H3,(H,20,21)/b17-11-
InChIKeyNZVUFVMWTPPPHI-BOPFTXTBSA-N
MW321.34 g/mol
LogP3.53
Rot. Bonds4

About (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 135522058) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile
PubChem CID135522058
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile
SMILESCOc1cccc(OC)c1/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H15N3O3/c1-23-14-8-5-9-15(24-2)16(14)17(22)11(10-19)18-20-12-6-3-4-7-13(12)21-18/h3-9,22H,1-2H3,(H,20,21)/b17-11-
InChIKeyNZVUFVMWTPPPHI-BOPFTXTBSA-N
XLogP3.53
TPSA91.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.53
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)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile (CID 135522058) is (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile is COc1cccc(OC)c1/C(O)=C(\C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is NZVUFVMWTPPPHI-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-23-14-8-5-9-15(24-2)16(14)17(22)11(10-19)18-20-12-6-3-4-7-13(12)21-18/h3-9,22H,1-2H3,(H,20,21)/b17-11-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 321.34 g/mol, XLogP of 3.53, 4 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)-3-(2,6-dimethoxyphenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 135522058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).