2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid

C23H21N2O7P — CID 70419392

IUPAC2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid
SMILESO=C(O)c1cccc2[nH]c(C=Cc3ccc(OCc4ccccc4)cc3)nc12.O=P(O)(O)O
InChIInChI=1S/C23H18N2O3.H3O4P/c26-23(27)19-7-4-8-20-22(19)25-21(24-20)14-11-16-9-12-18(13-10-16)28-15-17-5-2-1-3-6-17;1-5(2,3)4/h1-14H,15H2,(H,24,25)(H,26,27);(H3,1,2,3,4)
InChIKeyGCHFKUSCCKLRFP-UHFFFAOYSA-N
MW468.40 g/mol
LogP4.08
Rot. Bonds6

About 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid

2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid (PubChem CID 70419392) has the molecular formula C23H21N2O7P and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid.

Molecular Properties

Compound Name2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid
PubChem CID70419392
Molecular FormulaC23H21N2O7P
Molecular Weight468.40 g/mol
Exact Mass468.11
IUPAC Name2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid
SMILESO=C(O)c1cccc2[nH]c(C=Cc3ccc(OCc4ccccc4)cc3)nc12.O=P(O)(O)O
InChIInChI=1S/C23H18N2O3.H3O4P/c26-23(27)19-7-4-8-20-22(19)25-21(24-20)14-11-16-9-12-18(13-10-16)28-15-17-5-2-1-3-6-17;1-5(2,3)4/h1-14H,15H2,(H,24,25)(H,26,27);(H3,1,2,3,4)
InChIKeyGCHFKUSCCKLRFP-UHFFFAOYSA-N
XLogP4.08
TPSA152.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phosphono 2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 70419390
methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254626
2-[(E)-2-(4-prop-2-ynoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate phosphate
CID 21293702
2-[2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-benzimidazole-4-carboxylic acid;dihydrochloride
CID 70420050
2-[2-(3-fluoro-4-methoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid
CID 70419349
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
2-(hydroxymethyl)-1H-benzimidazole-4-carboxylic acid
CID 19759729
benzenesulfonic acid;methyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate
CID 14254667
2-(4-ethoxyphenyl)-1H-benzimidazole-4-carboxylic acid
CID 63030910
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid?
The IUPAC name of 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid (CID 70419392) is 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid.
What is the SMILES notation for 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid?
The canonical SMILES for 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid is O=C(O)c1cccc2[nH]c(C=Cc3ccc(OCc4ccccc4)cc3)nc12.O=P(O)(O)O.
What is the InChIKey of 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid?
The InChIKey is GCHFKUSCCKLRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3.H3O4P/c26-23(27)19-7-4-8-20-22(19)25-21(24-20)14-11-16-9-12-18(13-10-16)28-15-17-5-2-1-3-6-17;1-5(2,3)4/h1-14H,15H2,(H,24,25)(H,26,27);(H3,1,2,3,4).
What are the key properties of 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid?
2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid has a molecular weight of 468.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-phenylmethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylic acid;phosphoric acid is sourced from PubChem (CID 70419392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).