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

C18H14O5 — CID 908827

IUPAC[3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2coc3cc(OC(C)=O)ccc3c2=O)cc1
InChIInChI=1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3
InChIKeyGGGJVAAAUYBGSQ-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.39
Rot. Bonds3

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

[3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (PubChem CID 908827) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
PubChem CID908827
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name[3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
SMILESCOc1ccc(-c2coc3cc(OC(C)=O)ccc3c2=O)cc1
InChIInChI=1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3
InChIKeyGGGJVAAAUYBGSQ-UHFFFAOYSA-N
XLogP3.39
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate (CID 908827) is [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is COc1ccc(-c2coc3cc(OC(C)=O)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
The InChIKey is GGGJVAAAUYBGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c1-11(19)23-14-7-8-15-17(9-14)22-10-16(18(15)20)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate?
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate has a molecular weight of 310.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 908827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).