6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one

C16H10BrFO3 — CID 118723876

IUPAC6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one
SMILESCOc1cc(Br)cc2cc(-c3ccc(F)cc3)c(=O)oc12
InChIInChI=1S/C16H10BrFO3/c1-20-14-8-11(17)6-10-7-13(16(19)21-15(10)14)9-2-4-12(18)5-3-9/h2-8H,1H3
InChIKeyQATCCTUHDLQRAP-UHFFFAOYSA-N
MW349.16 g/mol
LogP4.37
Rot. Bonds2

About 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one

6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one (PubChem CID 118723876) has the molecular formula C16H10BrFO3 and a molecular weight of 349.16 g/mol. Its IUPAC name is 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one
PubChem CID118723876
Molecular FormulaC16H10BrFO3
Molecular Weight349.16 g/mol
Exact Mass347.98
IUPAC Name6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one
SMILESCOc1cc(Br)cc2cc(-c3ccc(F)cc3)c(=O)oc12
InChIInChI=1S/C16H10BrFO3/c1-20-14-8-11(17)6-10-7-13(16(19)21-15(10)14)9-2-4-12(18)5-3-9/h2-8H,1H3
InChIKeyQATCCTUHDLQRAP-UHFFFAOYSA-N
XLogP4.37
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one?
The IUPAC name of 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one (CID 118723876) is 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one.
What is the SMILES notation for 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one?
The canonical SMILES for 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one is COc1cc(Br)cc2cc(-c3ccc(F)cc3)c(=O)oc12.
What is the InChIKey of 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one?
The InChIKey is QATCCTUHDLQRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFO3/c1-20-14-8-11(17)6-10-7-13(16(19)21-15(10)14)9-2-4-12(18)5-3-9/h2-8H,1H3.
What are the key properties of 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one?
6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one has a molecular weight of 349.16 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one is sourced from PubChem (CID 118723876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).