(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate

C19H16O6 — CID 70111387

IUPAC(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate
SMILESCC(=O)OC1c2ccccc2OC(=O)C1(OC(C)=O)c1ccccc1
InChIInChI=1S/C19H16O6/c1-12(20)23-17-15-10-6-7-11-16(15)24-18(22)19(17,25-13(2)21)14-8-4-3-5-9-14/h3-11,17H,1-2H3
InChIKeyJTYBWAMPXKJYTK-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.67
Rot. Bonds3

About (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate

(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate (PubChem CID 70111387) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate
PubChem CID70111387
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate
SMILESCC(=O)OC1c2ccccc2OC(=O)C1(OC(C)=O)c1ccccc1
InChIInChI=1S/C19H16O6/c1-12(20)23-17-15-10-6-7-11-16(15)24-18(22)19(17,25-13(2)21)14-8-4-3-5-9-14/h3-11,17H,1-2H3
InChIKeyJTYBWAMPXKJYTK-UHFFFAOYSA-N
XLogP2.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate?
The IUPAC name of (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate (CID 70111387) is (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate.
What is the SMILES notation for (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate?
The canonical SMILES for (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate is CC(=O)OC1c2ccccc2OC(=O)C1(OC(C)=O)c1ccccc1.
What is the InChIKey of (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate?
The InChIKey is JTYBWAMPXKJYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-12(20)23-17-15-10-6-7-11-16(15)24-18(22)19(17,25-13(2)21)14-8-4-3-5-9-14/h3-11,17H,1-2H3.
What are the key properties of (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate?
(3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate has a molecular weight of 340.33 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-oxo-3-phenyl-4H-chromen-4-yl) acetate is sourced from PubChem (CID 70111387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).