[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate

C25H20O6 — CID 138714421

IUPAC[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate
SMILESCC(=O)Oc1cc(-c2ccccc2)ccc1C1(OC(C)=O)C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C25H20O6/c1-15(26)30-22-14-18(17-8-4-3-5-9-17)12-13-21(22)25(31-16(2)27)23(28)19-10-6-7-11-20(19)24(25)29/h3-5,8-14H,6-7H2,1-2H3
InChIKeyBYNBPFJKALUMQR-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.84
Rot. Bonds4

About [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate

[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate (PubChem CID 138714421) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate
PubChem CID138714421
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate
SMILESCC(=O)Oc1cc(-c2ccccc2)ccc1C1(OC(C)=O)C(=O)C2=CCCC=C2C1=O
InChIInChI=1S/C25H20O6/c1-15(26)30-22-14-18(17-8-4-3-5-9-17)12-13-21(22)25(31-16(2)27)23(28)19-10-6-7-11-20(19)24(25)29/h3-5,8-14H,6-7H2,1-2H3
InChIKeyBYNBPFJKALUMQR-UHFFFAOYSA-N
XLogP3.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate?
The IUPAC name of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate (CID 138714421) is [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate.
What is the SMILES notation for [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate?
The canonical SMILES for [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate is CC(=O)Oc1cc(-c2ccccc2)ccc1C1(OC(C)=O)C(=O)C2=CCCC=C2C1=O.
What is the InChIKey of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate?
The InChIKey is BYNBPFJKALUMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-15(26)30-22-14-18(17-8-4-3-5-9-17)12-13-21(22)25(31-16(2)27)23(28)19-10-6-7-11-20(19)24(25)29/h3-5,8-14H,6-7H2,1-2H3.
What are the key properties of [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate?
[2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate has a molecular weight of 416.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-1,3-dioxo-5,6-dihydroinden-2-yl)-5-phenylphenyl] acetate is sourced from PubChem (CID 138714421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).