[6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate

C21H15Cl2NO4 — CID 1068857

IUPAC[6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate
SMILESO=C(OCc1cccc(COC(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2NO4/c22-16-8-4-14(5-9-16)20(25)27-12-18-2-1-3-19(24-18)13-28-21(26)15-6-10-17(23)11-7-15/h1-11H,12-13H2
InChIKeyOKSKSWJXXOZIKT-UHFFFAOYSA-N
MW416.26 g/mol
LogP5.10
Rot. Bonds6

About [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate

[6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate (PubChem CID 1068857) has the molecular formula C21H15Cl2NO4 and a molecular weight of 416.26 g/mol. Its IUPAC name is [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate
PubChem CID1068857
Molecular FormulaC21H15Cl2NO4
Molecular Weight416.26 g/mol
Exact Mass415.04
IUPAC Name[6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate
SMILESO=C(OCc1cccc(COC(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2NO4/c22-16-8-4-14(5-9-16)20(25)27-12-18-2-1-3-19(24-18)13-28-21(26)15-6-10-17(23)11-7-15/h1-11H,12-13H2
InChIKeyOKSKSWJXXOZIKT-UHFFFAOYSA-N
XLogP5.10
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate?
The IUPAC name of [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate (CID 1068857) is [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate.
What is the SMILES notation for [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate?
The canonical SMILES for [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate is O=C(OCc1cccc(COC(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate?
The InChIKey is OKSKSWJXXOZIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO4/c22-16-8-4-14(5-9-16)20(25)27-12-18-2-1-3-19(24-18)13-28-21(26)15-6-10-17(23)11-7-15/h1-11H,12-13H2.
What are the key properties of [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate?
[6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate has a molecular weight of 416.26 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chlorobenzoyl)oxymethyl]-2-pyridinyl]methyl 4-chlorobenzoate is sourced from PubChem (CID 1068857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).