[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate

C20H17FO4 — CID 3414022

IUPAC[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate
SMILESCC(=O)Oc1cc2occ(-c3ccc(F)cc3)c(=O)c2cc1C(C)C
InChIInChI=1S/C20H17FO4/c1-11(2)15-8-16-18(9-19(15)25-12(3)22)24-10-17(20(16)23)13-4-6-14(21)7-5-13/h4-11H,1-3H3
InChIKeyOPYATFAOZDYOCM-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.65
Rot. Bonds3

About [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate

[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate (PubChem CID 3414022) has the molecular formula C20H17FO4 and a molecular weight of 340.35 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate
PubChem CID3414022
Molecular FormulaC20H17FO4
Molecular Weight340.35 g/mol
Exact Mass340.11
IUPAC Name[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate
SMILESCC(=O)Oc1cc2occ(-c3ccc(F)cc3)c(=O)c2cc1C(C)C
InChIInChI=1S/C20H17FO4/c1-11(2)15-8-16-18(9-19(15)25-12(3)22)24-10-17(20(16)23)13-4-6-14(21)7-5-13/h4-11H,1-3H3
InChIKeyOPYATFAOZDYOCM-UHFFFAOYSA-N
XLogP4.65
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate?
The IUPAC name of [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate (CID 3414022) is [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate?
The canonical SMILES for [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate is CC(=O)Oc1cc2occ(-c3ccc(F)cc3)c(=O)c2cc1C(C)C.
What is the InChIKey of [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate?
The InChIKey is OPYATFAOZDYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO4/c1-11(2)15-8-16-18(9-19(15)25-12(3)22)24-10-17(20(16)23)13-4-6-14(21)7-5-13/h4-11H,1-3H3.
What are the key properties of [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate?
[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate has a molecular weight of 340.35 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate is sourced from PubChem (CID 3414022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).