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

C20H16O7 — CID 4303567

IUPAC[5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1
InChIInChI=1S/C20H16O7/c1-11(21)25-15-8-18(26-12(2)22)20-16(23)10-17(27-19(20)9-15)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3
InChIKeyVYHHSBHXZVSILO-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.32
Rot. Bonds4

About [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate

[5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (PubChem CID 4303567) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
PubChem CID4303567
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name[5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1
InChIInChI=1S/C20H16O7/c1-11(21)25-15-8-18(26-12(2)22)20-16(23)10-17(27-19(20)9-15)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3
InChIKeyVYHHSBHXZVSILO-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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (CID 4303567) is [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is COc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1.
What is the InChIKey of [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The InChIKey is VYHHSBHXZVSILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c1-11(21)25-15-8-18(26-12(2)22)20-16(23)10-17(27-19(20)9-15)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3.
What are the key properties of [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
[5-acetyloxy-2-(4-methoxyphenyl)-4-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 [5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 4303567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).