[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate

C21H16O8 — CID 623118

IUPAC[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2coc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1
InChIInChI=1S/C21H16O8/c1-11(22)27-15-6-4-14(5-7-15)17-10-26-18-8-16(28-12(2)23)9-19(29-13(3)24)20(18)21(17)25/h4-10H,1-3H3
InChIKeyYFPWPHUQAVBEHF-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.24
Rot. Bonds4

About [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate

[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate (PubChem CID 623118) has the molecular formula C21H16O8 and a molecular weight of 396.35 g/mol. Its IUPAC name is [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate
PubChem CID623118
Molecular FormulaC21H16O8
Molecular Weight396.35 g/mol
Exact Mass396.08
IUPAC Name[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2coc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1
InChIInChI=1S/C21H16O8/c1-11(22)27-15-6-4-14(5-7-15)17-10-26-18-8-16(28-12(2)23)9-19(29-13(3)24)20(18)21(17)25/h4-10H,1-3H3
InChIKeyYFPWPHUQAVBEHF-UHFFFAOYSA-N
XLogP3.24
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Genistein
CID 5280961
Trimethylpsoralen
CID 5585
Tangeretin
CID 68077
Bergapten
CID 2355
Psoralen
CID 6199
Octabenzone
CID 15797
Apigenin
CID 5280443
2-Hydroxy-4-methoxybenzophenone
CID 4632
Daidzin
CID 107971
Naringenin
CID 439246
Formononetin
CID 5280378
Kaempferol
CID 5280863

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate?
The IUPAC name of [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate (CID 623118) is [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate?
The canonical SMILES for [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2coc3cc(OC(C)=O)cc(OC(C)=O)c3c2=O)cc1.
What is the InChIKey of [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate?
The InChIKey is YFPWPHUQAVBEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O8/c1-11(22)27-15-6-4-14(5-7-15)17-10-26-18-8-16(28-12(2)23)9-19(29-13(3)24)20(18)21(17)25/h4-10H,1-3H3.
What are the key properties of [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate?
[4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate has a molecular weight of 396.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-diacetyloxy-4-oxochromen-3-yl)phenyl] acetate is sourced from PubChem (CID 623118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).