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

C21H25N2O7P — CID 14254626

IUPACmethyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCCCCOc1ccc(/C=C/c2nc3c(C(=O)OC)cccc3[nH]2)cc1.O=P(O)(O)O
InChIInChI=1S/C21H22N2O3.H3O4P/c1-3-4-14-26-16-11-8-15(9-12-16)10-13-19-22-18-7-5-6-17(20(18)23-19)21(24)25-2;1-5(2,3)4/h5-13H,3-4,14H2,1-2H3,(H,22,23);(H3,1,2,3,4)/b13-10+;
InChIKeyYRILALIBRXUXDB-RSGUCCNWSA-N
MW448.41 g/mol
LogP3.77
Rot. Bonds7

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

methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (PubChem CID 14254626) has the molecular formula C21H25N2O7P and a molecular weight of 448.41 g/mol. Its IUPAC name is methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
PubChem CID14254626
Molecular FormulaC21H25N2O7P
Molecular Weight448.41 g/mol
Exact Mass448.14
IUPAC Namemethyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
SMILESCCCCOc1ccc(/C=C/c2nc3c(C(=O)OC)cccc3[nH]2)cc1.O=P(O)(O)O
InChIInChI=1S/C21H22N2O3.H3O4P/c1-3-4-14-26-16-11-8-15(9-12-16)10-13-19-22-18-7-5-6-17(20(18)23-19)21(24)25-2;1-5(2,3)4/h5-13H,3-4,14H2,1-2H3,(H,22,23);(H3,1,2,3,4)/b13-10+;
InChIKeyYRILALIBRXUXDB-RSGUCCNWSA-N
XLogP3.77
TPSA141.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 160582204
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
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
2-[2-(3,4-dichlorophenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419797
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The IUPAC name of methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid (CID 14254626) is methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid.
What is the SMILES notation for methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The canonical SMILES for methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is CCCCOc1ccc(/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-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
The InChIKey is YRILALIBRXUXDB-RSGUCCNWSA-N. The full InChI is InChI=1S/C21H22N2O3.H3O4P/c1-3-4-14-26-16-11-8-15(9-12-16)10-13-19-22-18-7-5-6-17(20(18)23-19)21(24)25-2;1-5(2,3)4/h5-13H,3-4,14H2,1-2H3,(H,22,23);(H3,1,2,3,4)/b13-10+;.
What are the key properties of methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid?
methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid has a molecular weight of 448.41 g/mol, XLogP of 3.77, 7 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-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid is sourced from PubChem (CID 14254626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).