[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate

C20H18O7 — CID 23259396

IUPAC[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC)c(OC)c3o2)cc1
InChIInChI=1S/C20H18O7/c1-11(21)26-16-10-17(24-3)19(25-4)20-18(16)14(22)9-15(27-20)12-5-7-13(23-2)8-6-12/h5-10H,1-4H3
InChIKeyIKRHFNXUTLIEQE-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.41
Rot. Bonds5

About [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate

[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate (PubChem CID 23259396) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
PubChem CID23259396
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
SMILESCOc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC)c(OC)c3o2)cc1
InChIInChI=1S/C20H18O7/c1-11(21)26-16-10-17(24-3)19(25-4)20-18(16)14(22)9-15(27-20)12-5-7-13(23-2)8-6-12/h5-10H,1-4H3
InChIKeyIKRHFNXUTLIEQE-UHFFFAOYSA-N
XLogP3.41
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.41
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 [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
The IUPAC name of [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate (CID 23259396) is [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate.
What is the SMILES notation for [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
The canonical SMILES for [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate is COc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC)c(OC)c3o2)cc1.
What is the InChIKey of [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
The InChIKey is IKRHFNXUTLIEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-11(21)26-16-10-17(24-3)19(25-4)20-18(16)14(22)9-15(27-20)12-5-7-13(23-2)8-6-12/h5-10H,1-4H3.
What are the key properties of [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate?
[7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate has a molecular weight of 370.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate is sourced from PubChem (CID 23259396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).