(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate

C20H15NO4 — CID 46187630

IUPAC(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
SMILESCC(=O)Oc1cccc(OC(=O)c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C20H15NO4/c1-14(22)24-17-11-7-12-18(19(17)16-10-5-6-13-21-16)25-20(23)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyWDNJLGGOGCASBQ-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.89
Rot. Bonds4

About (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate

(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate (PubChem CID 46187630) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
PubChem CID46187630
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Name(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate
SMILESCC(=O)Oc1cccc(OC(=O)c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C20H15NO4/c1-14(22)24-17-11-7-12-18(19(17)16-10-5-6-13-21-16)25-20(23)15-8-3-2-4-9-15/h2-13H,1H3
InChIKeyWDNJLGGOGCASBQ-UHFFFAOYSA-N
XLogP3.89
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-benzoyloxy-2-pyridin-2-ylphenyl) benzoate
CID 46187631
[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
CID 46187632
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
[2-[(3-benzoyloxy-2-pyridinyl)disulfanyl]-3-pyridinyl] benzoate
CID 570399
(2-phenacyloxyphenyl) acetate
CID 2303836
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
dicopper;2-acetyloxybenzoic acid;bis(2-oxidobenzoate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 139056948
pyridin-2-yl 2-acetyloxybenzoate
CID 835876
(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
CID 19929915
(5-methyl-2-pyridin-2-yl-1,3-thiazol-4-yl) benzoate
CID 4313462
(5-formyl-2-pyridin-2-ylphenyl) acetate
CID 132544858

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate?
The IUPAC name of (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate (CID 46187630) is (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate.
What is the SMILES notation for (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate?
The canonical SMILES for (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate is CC(=O)Oc1cccc(OC(=O)c2ccccc2)c1-c1ccccn1.
What is the InChIKey of (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate?
The InChIKey is WDNJLGGOGCASBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-14(22)24-17-11-7-12-18(19(17)16-10-5-6-13-21-16)25-20(23)15-8-3-2-4-9-15/h2-13H,1H3.
What are the key properties of (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate?
(3-acetyloxy-2-pyridin-2-ylphenyl) benzoate has a molecular weight of 333.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-pyridin-2-ylphenyl) benzoate is sourced from PubChem (CID 46187630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).