(3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate

C25H16ClNO4 — CID 46187800

IUPAC(3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate
SMILESO=C(Oc1cc(Cl)cc(OC(=O)c2ccccc2)c1-c1ccccn1)c1ccccc1
InChIInChI=1S/C25H16ClNO4/c26-19-15-21(30-24(28)17-9-3-1-4-10-17)23(20-13-7-8-14-27-20)22(16-19)31-25(29)18-11-5-2-6-12-18/h1-16H
InChIKeyCCUWWIKONQXQCH-UHFFFAOYSA-N
MW429.86 g/mol
LogP5.84
Rot. Bonds5

About (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate

(3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate (PubChem CID 46187800) has the molecular formula C25H16ClNO4 and a molecular weight of 429.86 g/mol. Its IUPAC name is (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate
PubChem CID46187800
Molecular FormulaC25H16ClNO4
Molecular Weight429.86 g/mol
Exact Mass429.08
IUPAC Name(3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate
SMILESO=C(Oc1cc(Cl)cc(OC(=O)c2ccccc2)c1-c1ccccn1)c1ccccc1
InChIInChI=1S/C25H16ClNO4/c26-19-15-21(30-24(28)17-9-3-1-4-10-17)23(20-13-7-8-14-27-20)22(16-19)31-25(29)18-11-5-2-6-12-18/h1-16H
InChIKeyCCUWWIKONQXQCH-UHFFFAOYSA-N
XLogP5.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate?
The IUPAC name of (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate (CID 46187800) is (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate?
The canonical SMILES for (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate is O=C(Oc1cc(Cl)cc(OC(=O)c2ccccc2)c1-c1ccccn1)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate?
The InChIKey is CCUWWIKONQXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClNO4/c26-19-15-21(30-24(28)17-9-3-1-4-10-17)23(20-13-7-8-14-27-20)22(16-19)31-25(29)18-11-5-2-6-12-18/h1-16H.
What are the key properties of (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate?
(3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate has a molecular weight of 429.86 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-5-chloro-2-pyridin-2-ylphenyl) benzoate is sourced from PubChem (CID 46187800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).