[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate

C20H16O7 — CID 23371939

IUPAC[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1
InChIInChI=1S/C20H16O7/c1-11(21)25-17-9-6-14-10-16(13-4-7-15(24-3)8-5-13)20(23)27-18(14)19(17)26-12(2)22/h4-10H,1-3H3
InChIKeyLXWANYWEARSNPT-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.32
Rot. Bonds4

About [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate

[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate (PubChem CID 23371939) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate
PubChem CID23371939
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1
InChIInChI=1S/C20H16O7/c1-11(21)25-17-9-6-14-10-16(13-4-7-15(24-3)8-5-13)20(23)27-18(14)19(17)26-12(2)22/h4-10H,1-3H3
InChIKeyLXWANYWEARSNPT-UHFFFAOYSA-N
XLogP3.32
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate?
The IUPAC name of [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate (CID 23371939) is [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate?
The canonical SMILES for [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate is COc1ccc(-c2cc3ccc(OC(C)=O)c(OC(C)=O)c3oc2=O)cc1.
What is the InChIKey of [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate?
The InChIKey is LXWANYWEARSNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c1-11(21)25-17-9-6-14-10-16(13-4-7-15(24-3)8-5-13)20(23)27-18(14)19(17)26-12(2)22/h4-10H,1-3H3.
What are the key properties of [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate?
[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate has a molecular weight of 368.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 23371939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).