1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone

C20H15N3O3 — CID 57398293

IUPAC1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C20H15N3O3/c24-17-9-8-13(11-18(17)25)19(26)12-23-16-7-2-1-5-14(16)22-20(23)15-6-3-4-10-21-15/h1-11,24-25H,12H2
InChIKeyMMHQCENUMPAZLG-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.39
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone

1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone (PubChem CID 57398293) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone
PubChem CID57398293
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone
SMILESO=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(O)c(O)c1
InChIInChI=1S/C20H15N3O3/c24-17-9-8-13(11-18(17)25)19(26)12-23-16-7-2-1-5-14(16)22-20(23)15-6-3-4-10-21-15/h1-11,24-25H,12H2
InChIKeyMMHQCENUMPAZLG-UHFFFAOYSA-N
XLogP3.39
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone (CID 57398293) is 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone is O=C(Cn1c(-c2ccccn2)nc2ccccc21)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone?
The InChIKey is MMHQCENUMPAZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-17-9-8-13(11-18(17)25)19(26)12-23-16-7-2-1-5-14(16)22-20(23)15-6-3-4-10-21-15/h1-11,24-25H,12H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone has a molecular weight of 345.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(2-pyridin-2-ylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 57398293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).