2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate

C19H13N2O7P-4 — CID 21293702

IUPAC2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate
SMILESC#CCOc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1.O=P([O-])([O-])[O-]
InChIInChI=1S/C19H14N2O3.H3O4P/c1-2-12-24-14-9-6-13(7-10-14)8-11-17-20-16-5-3-4-15(19(22)23)18(16)21-17;1-5(2,3)4/h1,3-11H,12H2,(H,20,21)(H,22,23);(H3,1,2,3,4)/p-4/b11-8+;
InChIKeyXISLLKHOJJHOEC-YGCVIUNWSA-J
MW412.29 g/mol
LogP-0.72
Rot. Bonds5

About 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate

2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate (PubChem CID 21293702) has the molecular formula C19H13N2O7P-4 and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate.

Molecular Properties

Compound Name2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate
PubChem CID21293702
Molecular FormulaC19H13N2O7P-4
Molecular Weight412.29 g/mol
Exact Mass412.05
IUPAC Name2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate
SMILESC#CCOc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1.O=P([O-])([O-])[O-]
InChIInChI=1S/C19H14N2O3.H3O4P/c1-2-12-24-14-9-6-13(7-10-14)8-11-17-20-16-5-3-4-15(19(22)23)18(16)21-17;1-5(2,3)4/h1,3-11H,12H2,(H,20,21)(H,22,23);(H3,1,2,3,4)/p-4/b11-8+;
InChIKeyXISLLKHOJJHOEC-YGCVIUNWSA-J
XLogP-0.72
TPSA164.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate?
The IUPAC name of 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate (CID 21293702) is 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate.
What is the SMILES notation for 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate?
The canonical SMILES for 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate is C#CCOc1ccc(/C=C/c2nc3c(C(=O)[O-])cccc3[nH]2)cc1.O=P([O-])([O-])[O-].
What is the InChIKey of 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate?
The InChIKey is XISLLKHOJJHOEC-YGCVIUNWSA-J. The full InChI is InChI=1S/C19H14N2O3.H3O4P/c1-2-12-24-14-9-6-13(7-10-14)8-11-17-20-16-5-3-4-15(19(22)23)18(16)21-17;1-5(2,3)4/h1,3-11H,12H2,(H,20,21)(H,22,23);(H3,1,2,3,4)/p-4/b11-8+;.
What are the key properties of 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate?
2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate has a molecular weight of 412.29 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate is sourced from PubChem (CID 21293702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).