(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate

C21H14N2O4 — CID 54430251

IUPAC(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2C#N)cc1
InChIInChI=1S/C21H14N2O4/c1-14-7-9-16(10-8-14)21(25)27-19-17(13-22)11-12-18(23-19)26-20(24)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyPQZTWCKHBIEDBQ-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.70
Rot. Bonds4

About (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate

(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate (PubChem CID 54430251) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate.

Molecular Properties

Compound Name(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate
PubChem CID54430251
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2C#N)cc1
InChIInChI=1S/C21H14N2O4/c1-14-7-9-16(10-8-14)21(25)27-19-17(13-22)11-12-18(23-19)26-20(24)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyPQZTWCKHBIEDBQ-UHFFFAOYSA-N
XLogP3.70
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate?
The IUPAC name of (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate (CID 54430251) is (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate.
What is the SMILES notation for (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate?
The canonical SMILES for (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2nc(OC(=O)c3ccccc3)ccc2C#N)cc1.
What is the InChIKey of (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate?
The InChIKey is PQZTWCKHBIEDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c1-14-7-9-16(10-8-14)21(25)27-19-17(13-22)11-12-18(23-19)26-20(24)15-5-3-2-4-6-15/h2-12H,1H3.
What are the key properties of (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate?
(6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate has a molecular weight of 358.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzoyloxy-3-cyano-2-pyridinyl) 4-methylbenzoate is sourced from PubChem (CID 54430251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).