methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid

C20H23N2O9P — CID 14254687

IUPACmethyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3c(OC)cc(OC)cc3OC)nc12.O=P(O)(O)O
InChIInChI=1S/C20H20N2O5.H3O4P/c1-24-12-10-16(25-2)13(17(11-12)26-3)8-9-18-21-15-7-5-6-14(19(15)22-18)20(23)27-4;1-5(2,3)4/h5-11H,1-4H3,(H,21,22);(H3,1,2,3,4)/b9-8+;
InChIKeyYJUHBCOXBNARMZ-HRNDJLQDSA-N
MW466.38 g/mol
LogP2.62
Rot. Bonds6

About methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid

methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (PubChem CID 14254687) has the molecular formula C20H23N2O9P and a molecular weight of 466.38 g/mol. Its IUPAC name is methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
PubChem CID14254687
Molecular FormulaC20H23N2O9P
Molecular Weight466.38 g/mol
Exact Mass466.11
IUPAC Namemethyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCOC(=O)c1cccc2[nH]c(/C=C/c3c(OC)cc(OC)cc3OC)nc12.O=P(O)(O)O
InChIInChI=1S/C20H20N2O5.H3O4P/c1-24-12-10-16(25-2)13(17(11-12)26-3)8-9-18-21-15-7-5-6-14(19(15)22-18)20(23)27-4;1-5(2,3)4/h5-11H,1-4H3,(H,21,22);(H3,1,2,3,4)/b9-8+;
InChIKeyYJUHBCOXBNARMZ-HRNDJLQDSA-N
XLogP2.62
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The IUPAC name of methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (CID 14254687) is methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.
What is the SMILES notation for methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The canonical SMILES for methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is COC(=O)c1cccc2[nH]c(/C=C/c3c(OC)cc(OC)cc3OC)nc12.O=P(O)(O)O.
What is the InChIKey of methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The InChIKey is YJUHBCOXBNARMZ-HRNDJLQDSA-N. The full InChI is InChI=1S/C20H20N2O5.H3O4P/c1-24-12-10-16(25-2)13(17(11-12)26-3)8-9-18-21-15-7-5-6-14(19(15)22-18)20(23)27-4;1-5(2,3)4/h5-11H,1-4H3,(H,21,22);(H3,1,2,3,4)/b9-8+;.
What are the key properties of methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid has a molecular weight of 466.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is sourced from PubChem (CID 14254687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).