4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid

C27H21NO4 — CID 166573818

IUPAC4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid
SMILES[2H]C(C)(C)c1ccnc(-c2cccc3c2oc2c(-c4ccc(C(=O)OO)cc4)cccc23)c1
InChIInChI=1S/C27H21NO4/c1-16(2)19-13-14-28-24(15-19)23-8-4-7-22-21-6-3-5-20(25(21)31-26(22)23)17-9-11-18(12-10-17)27(29)32-30/h3-16,30H,1-2H3/i16D
InChIKeyZIAOIUMOLDIPKO-QNLPYAOMSA-N
MW424.47 g/mol
LogP7.07
Rot. Bonds4

About 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid

4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid (PubChem CID 166573818) has the molecular formula C27H21NO4 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid.

Molecular Properties

Compound Name4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid
PubChem CID166573818
Molecular FormulaC27H21NO4
Molecular Weight424.47 g/mol
Exact Mass424.15
IUPAC Name4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid
SMILES[2H]C(C)(C)c1ccnc(-c2cccc3c2oc2c(-c4ccc(C(=O)OO)cc4)cccc23)c1
InChIInChI=1S/C27H21NO4/c1-16(2)19-13-14-28-24(15-19)23-8-4-7-22-21-6-3-5-20(25(21)31-26(22)23)17-9-11-18(12-10-17)27(29)32-30/h3-16,30H,1-2H3/i16D
InChIKeyZIAOIUMOLDIPKO-QNLPYAOMSA-N
XLogP7.07
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-(2-deuteriopropan-2-yl)-2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 166574628
2-[7-(4-fluorophenyl)-6-(trideuteriomethyl)dibenzofuran-4-yl]-4-propan-2-ylpyridine
CID 166576213
8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 140692664
4-(2-deuteriopropan-2-yl)-2-[7-[4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]pyridine
CID 166573548
4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid
CID 166578902
2-(7-tert-butyldibenzofuran-4-yl)-4-(2-deuteriopropan-2-yl)pyridine
CID 165169386
4-(2-deuteriopropan-2-yl)-2-[9-(3,5-dimethylphenyl)dibenzofuran-4-yl]pyridine
CID 166573663
2-[7-(1-deuterio-1-phenylethyl)dibenzofuran-4-yl]-4-(2-deuteriopropan-2-yl)pyridine
CID 162708190
4-(2-deuteriopropan-2-yl)-2-(1-phenyldibenzofuran-4-yl)pyridine
CID 166575304
2-dibenzofuran-4-yl-4-propan-2-ylpyridine
CID 71236331
4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575526
4-[1-deuterio-1-(4-fluorophenyl)ethyl]-2-dibenzofuran-4-ylpyridine
CID 177279356

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid?
The IUPAC name of 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid (CID 166573818) is 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid.
What is the SMILES notation for 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid?
The canonical SMILES for 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid is [2H]C(C)(C)c1ccnc(-c2cccc3c2oc2c(-c4ccc(C(=O)OO)cc4)cccc23)c1.
What is the InChIKey of 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid?
The InChIKey is ZIAOIUMOLDIPKO-QNLPYAOMSA-N. The full InChI is InChI=1S/C27H21NO4/c1-16(2)19-13-14-28-24(15-19)23-8-4-7-22-21-6-3-5-20(25(21)31-26(22)23)17-9-11-18(12-10-17)27(29)32-30/h3-16,30H,1-2H3/i16D.
What are the key properties of 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid?
4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid has a molecular weight of 424.47 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]dibenzofuran-4-yl]benzenecarboperoxoic acid is sourced from PubChem (CID 166573818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).