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

C19H12BrFO2 — CID 24806235

IUPAC8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1CC(c2ccc(F)cc2)c2c(ccc3cc(Br)ccc23)O1
InChIInChI=1S/C19H12BrFO2/c20-13-4-7-15-12(9-13)3-8-17-19(15)16(10-18(22)23-17)11-1-5-14(21)6-2-11/h1-9,16H,10H2
InChIKeyMFBNNSUDQGYIGG-UHFFFAOYSA-N
MW371.21 g/mol
LogP5.18
Rot. Bonds1

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

8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 24806235) has the molecular formula C19H12BrFO2 and a molecular weight of 371.21 g/mol. Its IUPAC name is 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID24806235
Molecular FormulaC19H12BrFO2
Molecular Weight371.21 g/mol
Exact Mass370.00
IUPAC Name8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1CC(c2ccc(F)cc2)c2c(ccc3cc(Br)ccc23)O1
InChIInChI=1S/C19H12BrFO2/c20-13-4-7-15-12(9-13)3-8-17-19(15)16(10-18(22)23-17)11-1-5-14(21)6-2-11/h1-9,16H,10H2
InChIKeyMFBNNSUDQGYIGG-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.21
LogP ≤ 55.18
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-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 24806235) is 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one is O=C1CC(c2ccc(F)cc2)c2c(ccc3cc(Br)ccc23)O1.
What is the InChIKey of 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is MFBNNSUDQGYIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFO2/c20-13-4-7-15-12(9-13)3-8-17-19(15)16(10-18(22)23-17)11-1-5-14(21)6-2-11/h1-9,16H,10H2.
What are the key properties of 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 371.21 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(4-fluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 24806235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).