7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one

C15H7BrClFO2 — CID 167499024

IUPAC7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2Cl)c2ccc(Br)cc2o1
InChIInChI=1S/C15H7BrClFO2/c16-8-1-3-11-12(7-15(19)20-14(11)5-8)10-4-2-9(18)6-13(10)17/h1-7H
InChIKeyQHCYKVJOPIPYFW-UHFFFAOYSA-N
MW353.57 g/mol
LogP5.01
Rot. Bonds1

About 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one

7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one (PubChem CID 167499024) has the molecular formula C15H7BrClFO2 and a molecular weight of 353.57 g/mol. Its IUPAC name is 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one
PubChem CID167499024
Molecular FormulaC15H7BrClFO2
Molecular Weight353.57 g/mol
Exact Mass351.93
IUPAC Name7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one
SMILESO=c1cc(-c2ccc(F)cc2Cl)c2ccc(Br)cc2o1
InChIInChI=1S/C15H7BrClFO2/c16-8-1-3-11-12(7-15(19)20-14(11)5-8)10-4-2-9(18)6-13(10)17/h1-7H
InChIKeyQHCYKVJOPIPYFW-UHFFFAOYSA-N
XLogP5.01
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one?
The IUPAC name of 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one (CID 167499024) is 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one.
What is the SMILES notation for 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one?
The canonical SMILES for 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one is O=c1cc(-c2ccc(F)cc2Cl)c2ccc(Br)cc2o1.
What is the InChIKey of 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one?
The InChIKey is QHCYKVJOPIPYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrClFO2/c16-8-1-3-11-12(7-15(19)20-14(11)5-8)10-4-2-9(18)6-13(10)17/h1-7H.
What are the key properties of 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one?
7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one has a molecular weight of 353.57 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2-chloro-4-fluorophenyl)chromen-2-one is sourced from PubChem (CID 167499024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).