phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate

C23H19N2O6P — CID 70419390

IUPACphosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
SMILESO=C(OP(=O)(O)O)c1cccc2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc12
InChIInChI=1S/C23H19N2O6P/c26-23(31-32(27,28)29)19-7-4-8-20-22(19)25-21(24-20)14-11-16-9-12-18(13-10-16)30-15-17-5-2-1-3-6-17/h1-14H,15H2,(H,24,25)(H2,27,28,29)/b14-11+
InChIKeyBCIUCAJIMUMANL-SDNWHVSQSA-N
MW450.39 g/mol
LogP4.56
Rot. Bonds7

About phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate

phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate (PubChem CID 70419390) has the molecular formula C23H19N2O6P and a molecular weight of 450.39 g/mol. Its IUPAC name is phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namephosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
PubChem CID70419390
Molecular FormulaC23H19N2O6P
Molecular Weight450.39 g/mol
Exact Mass450.10
IUPAC Namephosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
SMILESO=C(OP(=O)(O)O)c1cccc2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc12
InChIInChI=1S/C23H19N2O6P/c26-23(31-32(27,28)29)19-7-4-8-20-22(19)25-21(24-20)14-11-16-9-12-18(13-10-16)30-15-17-5-2-1-3-6-17/h1-14H,15H2,(H,24,25)(H2,27,28,29)/b14-11+
InChIKeyBCIUCAJIMUMANL-SDNWHVSQSA-N
XLogP4.56
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid
CID 70419392
2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate
CID 21293702
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;naphthalene-1-sulfonic acid
CID 14254666
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851

Frequently Asked Questions

What is the IUPAC name of phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate (CID 70419390) is phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate is O=C(OP(=O)(O)O)c1cccc2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc12.
What is the InChIKey of phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is BCIUCAJIMUMANL-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H19N2O6P/c26-23(31-32(27,28)29)19-7-4-8-20-22(19)25-21(24-20)14-11-16-9-12-18(13-10-16)30-15-17-5-2-1-3-6-17/h1-14H,15H2,(H,24,25)(H2,27,28,29)/b14-11+.
What are the key properties of phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate?
phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 450.39 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 70419390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).