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

C20H23N2O7P — CID 160582204

IUPACmethyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCCCOc1ccc(/C=C/c2nc3c(C(=O)OC)cccc3[nH]2)cc1.O=P(O)(O)O
InChIInChI=1S/C20H20N2O3.H3O4P/c1-3-13-25-15-10-7-14(8-11-15)9-12-18-21-17-6-4-5-16(19(17)22-18)20(23)24-2;1-5(2,3)4/h4-12H,3,13H2,1-2H3,(H,21,22);(H3,1,2,3,4)/b12-9+;
InChIKeyRBXSUWRIKWZUCW-NBYYMMLRSA-N
MW434.39 g/mol
LogP3.38
Rot. Bonds6

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

methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (PubChem CID 160582204) has the molecular formula C20H23N2O7P and a molecular weight of 434.39 g/mol. Its IUPAC name is methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
PubChem CID160582204
Molecular FormulaC20H23N2O7P
Molecular Weight434.39 g/mol
Exact Mass434.12
IUPAC Namemethyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCCCOc1ccc(/C=C/c2nc3c(C(=O)OC)cccc3[nH]2)cc1.O=P(O)(O)O
InChIInChI=1S/C20H20N2O3.H3O4P/c1-3-13-25-15-10-7-14(8-11-15)9-12-18-21-17-6-4-5-16(19(17)22-18)20(23)24-2;1-5(2,3)4/h4-12H,3,13H2,1-2H3,(H,21,22);(H3,1,2,3,4)/b12-9+;
InChIKeyRBXSUWRIKWZUCW-NBYYMMLRSA-N
XLogP3.38
TPSA141.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254626
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254687
2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate
CID 21293702
methyl 2-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254615
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;methanesulfonic acid
CID 173403529
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;hydrobromide
CID 21293673
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
ethyl 5-methyl-4-oxo-2-[2-(4-propoxyphenyl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 3953444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The IUPAC name of methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (CID 160582204) is methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.
What is the SMILES notation for methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The canonical SMILES for methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is CCCOc1ccc(/C=C/c2nc3c(C(=O)OC)cccc3[nH]2)cc1.O=P(O)(O)O.
What is the InChIKey of methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The InChIKey is RBXSUWRIKWZUCW-NBYYMMLRSA-N. The full InChI is InChI=1S/C20H20N2O3.H3O4P/c1-3-13-25-15-10-7-14(8-11-15)9-12-18-21-17-6-4-5-16(19(17)22-18)20(23)24-2;1-5(2,3)4/h4-12H,3,13H2,1-2H3,(H,21,22);(H3,1,2,3,4)/b12-9+;.
What are the key properties of methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid has a molecular weight of 434.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is sourced from PubChem (CID 160582204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).