[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C23H23N3O6 — CID 135466116

IUPAC[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6/c1-29-19-10-14(11-20(30-2)22(19)31-3)8-9-21(28)32-13-18(27)15(12-24)23-25-16-6-4-5-7-17(16)26-23/h4-7,10-11,27H,8-9,13H2,1-3H3,(H,25,26)/b18-15-
InChIKeyKJRZCALHQXZTBL-SDXDJHTJSA-N
MW437.45 g/mol
LogP3.56
Rot. Bonds9

About [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 135466116) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID135466116
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O6/c1-29-19-10-14(11-20(30-2)22(19)31-3)8-9-21(28)32-13-18(27)15(12-24)23-25-16-6-4-5-7-17(16)26-23/h4-7,10-11,27H,8-9,13H2,1-3H3,(H,25,26)/b18-15-
InChIKeyKJRZCALHQXZTBL-SDXDJHTJSA-N
XLogP3.56
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Launch Full Analysis

Related Compounds

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-methoxyacetate
CID 2396505
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 135591626
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4299582
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2,6-dimethylphenoxy)acetate
CID 135466150
[(Z,2S)-4-(1H-benzimidazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 135764338
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(2-methylphenyl)acetate
CID 135701413
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(3-fluorophenyl)acetate
CID 135809742
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 135538543
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 135466116) is [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is KJRZCALHQXZTBL-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-29-19-10-14(11-20(30-2)22(19)31-3)8-9-21(28)32-13-18(27)15(12-24)23-25-16-6-4-5-7-17(16)26-23/h4-7,10-11,27H,8-9,13H2,1-3H3,(H,25,26)/b18-15-.
What are the key properties of [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 437.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 135466116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).