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

C20H15FO6 — CID 2318651

IUPAC[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1OC(C)=O
InChIInChI=1S/C20H15FO6/c1-10-17(13-4-6-14(21)7-5-13)18(24)15-8-9-16(26-11(2)22)20(19(15)25-10)27-12(3)23/h4-9H,1-3H3
InChIKeyTVELOKBSQHCODA-UHFFFAOYSA-N
MW370.33 g/mol
LogP3.76
Rot. Bonds3

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

[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate (PubChem CID 2318651) has the molecular formula C20H15FO6 and a molecular weight of 370.33 g/mol. Its IUPAC name is [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate
PubChem CID2318651
Molecular FormulaC20H15FO6
Molecular Weight370.33 g/mol
Exact Mass370.09
IUPAC Name[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1OC(C)=O
InChIInChI=1S/C20H15FO6/c1-10-17(13-4-6-14(21)7-5-13)18(24)15-8-9-16(26-11(2)22)20(19(15)25-10)27-12(3)23/h4-9H,1-3H3
InChIKeyTVELOKBSQHCODA-UHFFFAOYSA-N
XLogP3.76
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate?
The IUPAC name of [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate (CID 2318651) is [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate?
The canonical SMILES for [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1OC(C)=O.
What is the InChIKey of [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate?
The InChIKey is TVELOKBSQHCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FO6/c1-10-17(13-4-6-14(21)7-5-13)18(24)15-8-9-16(26-11(2)22)20(19(15)25-10)27-12(3)23/h4-9H,1-3H3.
What are the key properties of [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate?
[8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate has a molecular weight of 370.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 2318651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).