[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

C28H24BrFO4S — CID 139408837

IUPAC[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(Br)cc1
InChIInChI=1S/C28H24BrFO4S/c1-16-13-19(30)14-17(2)25(16)26(31)28-27(34-20-8-6-18(29)7-9-20)22-11-10-21(15-23(22)35-28)33-24-5-3-4-12-32-24/h6-11,13-15,24H,3-5,12H2,1-2H3
InChIKeyNHVXGYMXEZONMJ-UHFFFAOYSA-N
MW555.47 g/mol
LogP8.35
Rot. Bonds6

About [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (PubChem CID 139408837) has the molecular formula C28H24BrFO4S and a molecular weight of 555.47 g/mol. Its IUPAC name is [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
PubChem CID139408837
Molecular FormulaC28H24BrFO4S
Molecular Weight555.47 g/mol
Exact Mass554.06
IUPAC Name[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(Br)cc1
InChIInChI=1S/C28H24BrFO4S/c1-16-13-19(30)14-17(2)25(16)26(31)28-27(34-20-8-6-18(29)7-9-20)22-11-10-21(15-23(22)35-28)33-24-5-3-4-12-32-24/h6-11,13-15,24H,3-5,12H2,1-2H3
InChIKeyNHVXGYMXEZONMJ-UHFFFAOYSA-N
XLogP8.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.47
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone with MolForge

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Related Compounds

tert-butyl N-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-(oxan-2-yloxy)-1-benzothiophen-3-yl]oxy]phenyl]carbamate
CID 139408875
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-phenylmethanone
CID 139409125
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-(oxan-2-yl)-1-benzothiophen-2-yl]methanone
CID 139391852
[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 137488572
CID 153334484
CID 153334484
[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528989
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone
CID 153334488
2-(3,4-dimethylphenoxy)oxane
CID 10987441
2-[4-[1-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]ethyl]phenoxy]oxane
CID 59724389
2-(4-bromophenoxy)oxane;trimethyl-[4-(oxan-2-yloxy)phenyl]silane
CID 159621581
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The IUPAC name of [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (CID 139408837) is [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.
What is the SMILES notation for [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The canonical SMILES for [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is Cc1cc(F)cc(C)c1C(=O)c1sc2cc(OC3CCCCO3)ccc2c1Oc1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The InChIKey is NHVXGYMXEZONMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFO4S/c1-16-13-19(30)14-17(2)25(16)26(31)28-27(34-20-8-6-18(29)7-9-20)22-11-10-21(15-23(22)35-28)33-24-5-3-4-12-32-24/h6-11,13-15,24H,3-5,12H2,1-2H3.
What are the key properties of [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
[3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone has a molecular weight of 555.47 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenoxy)-6-(oxan-2-yloxy)-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is sourced from PubChem (CID 139408837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).