ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid

C14H18N3O5P — CID 19759671

IUPACethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid
SMILESCCOC(=O)c1nc2c(/C=C/NP(=O)(O)OCC)cccc2[nH]1
InChIInChI=1S/C14H18N3O5P/c1-3-21-14(18)13-16-11-7-5-6-10(12(11)17-13)8-9-15-23(19,20)22-4-2/h5-9H,3-4H2,1-2H3,(H,16,17)(H2,15,19,20)/b9-8+
InChIKeyZTRHVSPVGDJLAG-CMDGGOBGSA-N
MW339.29 g/mol
LogP2.44
Rot. Bonds7

About ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid

ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid (PubChem CID 19759671) has the molecular formula C14H18N3O5P and a molecular weight of 339.29 g/mol. Its IUPAC name is ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid.

Molecular Properties

Compound Nameethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid
PubChem CID19759671
Molecular FormulaC14H18N3O5P
Molecular Weight339.29 g/mol
Exact Mass339.10
IUPAC Nameethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid
SMILESCCOC(=O)c1nc2c(/C=C/NP(=O)(O)OCC)cccc2[nH]1
InChIInChI=1S/C14H18N3O5P/c1-3-21-14(18)13-16-11-7-5-6-10(12(11)17-13)8-9-15-23(19,20)22-4-2/h5-9H,3-4H2,1-2H3,(H,16,17)(H2,15,19,20)/b9-8+
InChIKeyZTRHVSPVGDJLAG-CMDGGOBGSA-N
XLogP2.44
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid?
The IUPAC name of ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid (CID 19759671) is ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid.
What is the SMILES notation for ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid?
The canonical SMILES for ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid is CCOC(=O)c1nc2c(/C=C/NP(=O)(O)OCC)cccc2[nH]1.
What is the InChIKey of ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid?
The InChIKey is ZTRHVSPVGDJLAG-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18N3O5P/c1-3-21-14(18)13-16-11-7-5-6-10(12(11)17-13)8-9-15-23(19,20)22-4-2/h5-9H,3-4H2,1-2H3,(H,16,17)(H2,15,19,20)/b9-8+.
What are the key properties of ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid?
ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid has a molecular weight of 339.29 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-N-[(E)-2-(2-ethoxycarbonyl-1H-benzimidazol-4-yl)ethenyl]phosphonamidic acid is sourced from PubChem (CID 19759671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).