[3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate

C19H13BrO7 — CID 23848790

IUPAC[3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1coc2cc(Oc3ccc(Br)cc3)cc(OC(C)=O)c2c1=O
InChIInChI=1S/C19H13BrO7/c1-10(21)25-16-8-14(27-13-5-3-12(20)4-6-13)7-15-18(16)19(23)17(9-24-15)26-11(2)22/h3-9H,1-2H3
InChIKeyWJRFWYQCAWADQK-UHFFFAOYSA-N
MW433.21 g/mol
LogP4.20
Rot. Bonds4

About [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate

[3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate (PubChem CID 23848790) has the molecular formula C19H13BrO7 and a molecular weight of 433.21 g/mol. Its IUPAC name is [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate
PubChem CID23848790
Molecular FormulaC19H13BrO7
Molecular Weight433.21 g/mol
Exact Mass431.98
IUPAC Name[3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1coc2cc(Oc3ccc(Br)cc3)cc(OC(C)=O)c2c1=O
InChIInChI=1S/C19H13BrO7/c1-10(21)25-16-8-14(27-13-5-3-12(20)4-6-13)7-15-18(16)19(23)17(9-24-15)26-11(2)22/h3-9H,1-2H3
InChIKeyWJRFWYQCAWADQK-UHFFFAOYSA-N
XLogP4.20
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate?
The IUPAC name of [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate (CID 23848790) is [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate.
What is the SMILES notation for [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate?
The canonical SMILES for [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate is CC(=O)Oc1coc2cc(Oc3ccc(Br)cc3)cc(OC(C)=O)c2c1=O.
What is the InChIKey of [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate?
The InChIKey is WJRFWYQCAWADQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO7/c1-10(21)25-16-8-14(27-13-5-3-12(20)4-6-13)7-15-18(16)19(23)17(9-24-15)26-11(2)22/h3-9H,1-2H3.
What are the key properties of [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate?
[3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate has a molecular weight of 433.21 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-7-(4-bromophenoxy)-4-oxochromen-5-yl] acetate is sourced from PubChem (CID 23848790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).