[6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate

C23H16N2O5 — CID 143332663

IUPAC[6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate
SMILESCC(=O)c1cccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2CC#N)c1
InChIInChI=1S/C23H16N2O5/c1-15(26)18-8-5-9-19(14-18)23(28)30-21-16(12-13-24)10-11-20(25-21)29-22(27)17-6-3-2-4-7-17/h2-11,14H,12H2,1H3
InChIKeyXNXZVHLZEGMBLO-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.79
Rot. Bonds6

About [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate

[6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate (PubChem CID 143332663) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate.

Molecular Properties

Compound Name[6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate
PubChem CID143332663
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name[6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate
SMILESCC(=O)c1cccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2CC#N)c1
InChIInChI=1S/C23H16N2O5/c1-15(26)18-8-5-9-19(14-18)23(28)30-21-16(12-13-24)10-11-20(25-21)29-22(27)17-6-3-2-4-7-17/h2-11,14H,12H2,1H3
InChIKeyXNXZVHLZEGMBLO-UHFFFAOYSA-N
XLogP3.79
TPSA106.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate?
The IUPAC name of [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate (CID 143332663) is [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate.
What is the SMILES notation for [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate?
The canonical SMILES for [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate is CC(=O)c1cccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2CC#N)c1.
What is the InChIKey of [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate?
The InChIKey is XNXZVHLZEGMBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-15(26)18-8-5-9-19(14-18)23(28)30-21-16(12-13-24)10-11-20(25-21)29-22(27)17-6-3-2-4-7-17/h2-11,14H,12H2,1H3.
What are the key properties of [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate?
[6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate has a molecular weight of 400.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzoyloxy-3-(cyanomethyl)-2-pyridinyl] 3-acetylbenzoate is sourced from PubChem (CID 143332663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).