3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one

C18H11FN2O3 — CID 20904229

IUPAC3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3nc(-c4ccc(F)cc4)no3)cc2c1
InChIInChI=1S/C18H11FN2O3/c1-10-2-7-15-12(8-10)9-14(18(22)23-15)17-20-16(21-24-17)11-3-5-13(19)6-4-11/h2-9H,1H3
InChIKeyIXXOQKIEXFUPPQ-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.96
Rot. Bonds2

About 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one (PubChem CID 20904229) has the molecular formula C18H11FN2O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
PubChem CID20904229
Molecular FormulaC18H11FN2O3
Molecular Weight322.30 g/mol
Exact Mass322.08
IUPAC Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(-c3nc(-c4ccc(F)cc4)no3)cc2c1
InChIInChI=1S/C18H11FN2O3/c1-10-2-7-15-12(8-10)9-14(18(22)23-15)17-20-16(21-24-17)11-3-5-13(19)6-4-11/h2-9H,1H3
InChIKeyIXXOQKIEXFUPPQ-UHFFFAOYSA-N
XLogP3.96
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one (CID 20904229) is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one is Cc1ccc2oc(=O)c(-c3nc(-c4ccc(F)cc4)no3)cc2c1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one?
The InChIKey is IXXOQKIEXFUPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O3/c1-10-2-7-15-12(8-10)9-14(18(22)23-15)17-20-16(21-24-17)11-3-5-13(19)6-4-11/h2-9H,1H3.
What are the key properties of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one?
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one has a molecular weight of 322.30 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one is sourced from PubChem (CID 20904229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).