methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate

C22H22N2O6 — CID 135557750

IUPACmethyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate
SMILESCCOc1ccc(CC(=O)OC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H22N2O6/c1-3-29-15-10-8-14(9-11-15)12-19(26)30-13-18(25)20(22(27)28-2)21-23-16-6-4-5-7-17(16)24-21/h4-11,25H,3,12-13H2,1-2H3,(H,23,24)/b20-18+
InChIKeyRNTHUGSVVVDUPY-CZIZESTLSA-N
MW410.43 g/mol
LogP3.19
Rot. Bonds8

About methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate (PubChem CID 135557750) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate
PubChem CID135557750
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate
SMILESCCOc1ccc(CC(=O)OC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C22H22N2O6/c1-3-29-15-10-8-14(9-11-15)12-19(26)30-13-18(25)20(22(27)28-2)21-23-16-6-4-5-7-17(16)24-21/h4-11,25H,3,12-13H2,1-2H3,(H,23,24)/b20-18+
InChIKeyRNTHUGSVVVDUPY-CZIZESTLSA-N
XLogP3.19
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate
CID 135620268
[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 135620370
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-(4-chlorophenyl)acetate
CID 3282874
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 25345580
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 18116312
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-ethoxyphenyl)acetamide
CID 40692441
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135925538
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-phenoxyacetate
CID 135474062
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
[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] 2-(3-fluorophenyl)acetate
CID 135809742

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate (CID 135557750) is methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate is CCOc1ccc(CC(=O)OC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate?
The InChIKey is RNTHUGSVVVDUPY-CZIZESTLSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-3-29-15-10-8-14(9-11-15)12-19(26)30-13-18(25)20(22(27)28-2)21-23-16-6-4-5-7-17(16)24-21/h4-11,25H,3,12-13H2,1-2H3,(H,23,24)/b20-18+.
What are the key properties of methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate?
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate has a molecular weight of 410.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate is sourced from PubChem (CID 135557750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).