3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one

C26H23BrO2S — CID 57011141

IUPAC3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one
SMILESCCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C26H23BrO2S/c1-2-3-6-21(24-25(28)22-7-4-5-8-23(22)30-26(24)29)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h4-5,7-16,21,29H,2-3,6H2,1H3
InChIKeyFVYULWBNNLZLLU-UHFFFAOYSA-N
MW479.44 g/mol
LogP7.72
Rot. Bonds6

About 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one

3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one (PubChem CID 57011141) has the molecular formula C26H23BrO2S and a molecular weight of 479.44 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one
PubChem CID57011141
Molecular FormulaC26H23BrO2S
Molecular Weight479.44 g/mol
Exact Mass478.06
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one
SMILESCCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C26H23BrO2S/c1-2-3-6-21(24-25(28)22-7-4-5-8-23(22)30-26(24)29)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h4-5,7-16,21,29H,2-3,6H2,1H3
InChIKeyFVYULWBNNLZLLU-UHFFFAOYSA-N
XLogP7.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one (CID 57011141) is 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one is CCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one?
The InChIKey is FVYULWBNNLZLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO2S/c1-2-3-6-21(24-25(28)22-7-4-5-8-23(22)30-26(24)29)19-11-9-17(10-12-19)18-13-15-20(27)16-14-18/h4-5,7-16,21,29H,2-3,6H2,1H3.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one?
3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one has a molecular weight of 479.44 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-bromophenyl)phenyl]pentyl]-2-hydroxythiochromen-4-one is sourced from PubChem (CID 57011141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).