2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol

C26H26BrNO3S2 — CID 75003781

IUPAC2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol
SMILESOc1ccc(C2Sc3cc(O)ccc3SC2c2ccc(OCCN3CCCC3)c(Br)c2)cc1
InChIInChI=1S/C26H26BrNO3S2/c27-21-15-18(5-9-22(21)31-14-13-28-11-1-2-12-28)26-25(17-3-6-19(29)7-4-17)33-24-16-20(30)8-10-23(24)32-26/h3-10,15-16,25-26,29-30H,1-2,11-14H2
InChIKeyCXMOUKNCAVXSOQ-UHFFFAOYSA-N
MW544.54 g/mol
LogP7.02
Rot. Bonds6

About 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol

2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol (PubChem CID 75003781) has the molecular formula C26H26BrNO3S2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol.

Molecular Properties

Compound Name2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol
PubChem CID75003781
Molecular FormulaC26H26BrNO3S2
Molecular Weight544.54 g/mol
Exact Mass543.05
IUPAC Name2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol
SMILESOc1ccc(C2Sc3cc(O)ccc3SC2c2ccc(OCCN3CCCC3)c(Br)c2)cc1
InChIInChI=1S/C26H26BrNO3S2/c27-21-15-18(5-9-22(21)31-14-13-28-11-1-2-12-28)26-25(17-3-6-19(29)7-4-17)33-24-16-20(30)8-10-23(24)32-26/h3-10,15-16,25-26,29-30H,1-2,11-14H2
InChIKeyCXMOUKNCAVXSOQ-UHFFFAOYSA-N
XLogP7.02
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
5-hydroxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 89110267
1-[2-(2-bromo-4-methylphenoxy)ethyl]piperidine;oxalic acid
CID 16614087
(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 78938265
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
CID 173275765
[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60878304
2-[4-[2-(2-azaspiro[3.3]heptan-2-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 75010283
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
CID 142669091

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol?
The IUPAC name of 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol (CID 75003781) is 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol.
What is the SMILES notation for 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol?
The canonical SMILES for 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol is Oc1ccc(C2Sc3cc(O)ccc3SC2c2ccc(OCCN3CCCC3)c(Br)c2)cc1.
What is the InChIKey of 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol?
The InChIKey is CXMOUKNCAVXSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO3S2/c27-21-15-18(5-9-22(21)31-14-13-28-11-1-2-12-28)26-25(17-3-6-19(29)7-4-17)33-24-16-20(30)8-10-23(24)32-26/h3-10,15-16,25-26,29-30H,1-2,11-14H2.
What are the key properties of 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol?
2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol has a molecular weight of 544.54 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodithiin-6-ol is sourced from PubChem (CID 75003781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).