3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one

C21H11Br2FO2 — CID 154713383

IUPAC3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one
SMILESO=c1oc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c2ccc(F)cc12
InChIInChI=1S/C21H11Br2FO2/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)21(25)26-20(19)13-3-7-15(23)8-4-13/h1-11H
InChIKeyVXOWDRNVQIXCCV-UHFFFAOYSA-N
MW474.12 g/mol
LogP6.79
Rot. Bonds2

About 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one

3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one (PubChem CID 154713383) has the molecular formula C21H11Br2FO2 and a molecular weight of 474.12 g/mol. Its IUPAC name is 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one.

Molecular Properties

Compound Name3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one
PubChem CID154713383
Molecular FormulaC21H11Br2FO2
Molecular Weight474.12 g/mol
Exact Mass471.91
IUPAC Name3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one
SMILESO=c1oc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c2ccc(F)cc12
InChIInChI=1S/C21H11Br2FO2/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)21(25)26-20(19)13-3-7-15(23)8-4-13/h1-11H
InChIKeyVXOWDRNVQIXCCV-UHFFFAOYSA-N
XLogP6.79
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.12
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one?
The IUPAC name of 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one (CID 154713383) is 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one.
What is the SMILES notation for 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one?
The canonical SMILES for 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one is O=c1oc(-c2ccc(Br)cc2)c(-c2ccc(Br)cc2)c2ccc(F)cc12.
What is the InChIKey of 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one?
The InChIKey is VXOWDRNVQIXCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Br2FO2/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)21(25)26-20(19)13-3-7-15(23)8-4-13/h1-11H.
What are the key properties of 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one?
3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one has a molecular weight of 474.12 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-bromophenyl)-7-fluoroisochromen-1-one is sourced from PubChem (CID 154713383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).