8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one

C20H14BrFO2 — CID 24806431

IUPAC8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCc1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1F
InChIInChI=1S/C20H14BrFO2/c1-11-2-3-13(9-17(11)22)16-10-19(23)24-18-7-4-12-8-14(21)5-6-15(12)20(16)18/h2-9,16H,10H2,1H3
InChIKeyKLTQMWUHJGOHPH-UHFFFAOYSA-N
MW385.23 g/mol
LogP5.49
Rot. Bonds1

About 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one

8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 24806431) has the molecular formula C20H14BrFO2 and a molecular weight of 385.23 g/mol. Its IUPAC name is 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID24806431
Molecular FormulaC20H14BrFO2
Molecular Weight385.23 g/mol
Exact Mass384.02
IUPAC Name8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCc1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1F
InChIInChI=1S/C20H14BrFO2/c1-11-2-3-13(9-17(11)22)16-10-19(23)24-18-7-4-12-8-14(21)5-6-15(12)20(16)18/h2-9,16H,10H2,1H3
InChIKeyKLTQMWUHJGOHPH-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.23
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 24806431) is 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one is Cc1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1F.
What is the InChIKey of 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is KLTQMWUHJGOHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFO2/c1-11-2-3-13(9-17(11)22)16-10-19(23)24-18-7-4-12-8-14(21)5-6-15(12)20(16)18/h2-9,16H,10H2,1H3.
What are the key properties of 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 385.23 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3-fluoro-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 24806431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).