methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride

C20H21ClN2O5 — CID 91941964

IUPACmethyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
SMILESCOC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C20H20N2O5.ClH/c1-24-16-10-12(11-17(25-2)18(16)26-3)9-13(20(23)27-4)19-21-14-7-5-6-8-15(14)22-19;/h5-11H,1-4H3,(H,21,22);1H
InChIKeyNYNVEVKWIJIVIH-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.72
Rot. Bonds6

About methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride

methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride (PubChem CID 91941964) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
PubChem CID91941964
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Namemethyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride
SMILESCOC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1.Cl
InChIInChI=1S/C20H20N2O5.ClH/c1-24-16-10-12(11-17(25-2)18(16)26-3)9-13(20(23)27-4)19-21-14-7-5-6-8-15(14)22-19;/h5-11H,1-4H3,(H,21,22);1H
InChIKeyNYNVEVKWIJIVIH-UHFFFAOYSA-N
XLogP3.72
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1H-benzimidazol-2-yl)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzonitrile
CID 94364266
2-(1H-benzimidazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4853013
(E)-2-(1H-benzimidazol-2-yl)-3-naphthalen-1-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 39885613
(Z)-2-(1H-benzimidazol-2-yl)-N-benzyl-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 135734024
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592565
N-[(E)-1-(1H-benzimidazol-2-yl)-2-(3,4-dimethoxyphenyl)ethenyl]benzamide
CID 5334230
3-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 6004069
methyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoate
CID 4177278
2-[(Z)-1-benzamido-2-(3,4,5-trimethoxyphenyl)ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide
CID 20831265
N-(1H-benzimidazol-2-yl)-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 46445811
2-(1H-benzimidazol-2-yl)-1-(3-chlorophenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 3999698

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride?
The IUPAC name of methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride (CID 91941964) is methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride is COC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)c1nc2ccccc2[nH]1.Cl.
What is the InChIKey of methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride?
The InChIKey is NYNVEVKWIJIVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5.ClH/c1-24-16-10-12(11-17(25-2)18(16)26-3)9-13(20(23)27-4)19-21-14-7-5-6-8-15(14)22-19;/h5-11H,1-4H3,(H,21,22);1H.
What are the key properties of methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride?
methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride has a molecular weight of 404.85 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 91941964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).