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

C21H19N3O6 — CID 3948705

IUPAC[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O6/c1-27-17-8-12(9-18(28-2)19(17)29-3)21(26)30-11-16(25)13(10-22)20-23-14-6-4-5-7-15(14)24-20/h4-9,25H,11H2,1-3H3,(H,23,24)
InChIKeyILMRIULMAYEOCQ-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.24
Rot. Bonds7

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

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate (PubChem CID 3948705) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
PubChem CID3948705
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H19N3O6/c1-27-17-8-12(9-18(28-2)19(17)29-3)21(26)30-11-16(25)13(10-22)20-23-14-6-4-5-7-15(14)24-20/h4-9,25H,11H2,1-3H3,(H,23,24)
InChIKeyILMRIULMAYEOCQ-UHFFFAOYSA-N
XLogP3.24
TPSA126.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.24
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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Related Compounds

[(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] 3,4-dimethoxybenzoate
CID 4013226
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 135538543
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 135466116
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 135845691
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 135788519
3-O-[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 4019188
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 4299582
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
[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-(trifluoromethyl)benzoate
CID 135719865

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate (CID 3948705) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)cc(OC)c1OC.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate?
The InChIKey is ILMRIULMAYEOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-27-17-8-12(9-18(28-2)19(17)29-3)21(26)30-11-16(25)13(10-22)20-23-14-6-4-5-7-15(14)24-20/h4-9,25H,11H2,1-3H3,(H,23,24).
What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate?
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate has a molecular weight of 409.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 3948705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).