5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol

C190H200Cl3F2N7O23S7 — CID 160517264

IUPAC5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESCc1cc(O)cc2c1SC(c1ccc(O)cc1)C(c1ccc(OCCN3CCCCC3)cc1)O2.Oc1cc(Cl)c2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1cc(F)c2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1ccc(C2Sc3c(ccc(O)c3Cl)OC2c2ccc(OCCN3CCCCC3)cc2)cc1.Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1ccc2c(c1Cl)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2.Oc1ccc2c(c1F)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2
InChIInChI=1S/C28H31NO4S.C27H28ClNO4S.2C27H28ClNO3S.2C27H28FNO3S.C27H29NO3S/c1-19-17-23(31)18-25-27(19)34-28(21-5-9-22(30)10-6-21)26(33-25)20-7-11-24(12-8-20)32-16-15-29-13-3-2-4-14-29;28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29;28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;28-23-17-21(30)18-24-27(23)33-26(20-7-3-1-4-8-20)25(32-24)19-9-11-22(12-10-19)31-16-15-29-13-5-2-6-14-29;28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;28-23-17-21(30)18-24-27(23)33-26(20-7-3-1-4-8-20)25(32-24)19-9-11-22(12-10-19)31-16-15-29-13-5-2-6-14-29;29-22-11-14-25-24(19-22)31-26(27(32-25)21-7-3-1-4-8-21)20-9-12-23(13-10-20)30-18-17-28-15-5-2-6-16-28/h5-12,17-18,26,28,30-31H,2-4,13-16H2,1H3;4-13,25-26,30-31H,1-3,14-17H2;1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1,3-4,7-12,17-18,25-26,30H,2,5-6,13-16H2;1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1,3-4,7-12,17-18,25-26,30H,2,5-6,13-16H2;1,3-4,7-14,19,26-27,29H,2,5-6,15-18H2
InChIKeyQTUVHJCLQMPIEH-UHFFFAOYSA-N
MW3318.54 g/mol
LogP45.53
Rot. Bonds42

About 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol

5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol (PubChem CID 160517264) has the molecular formula C190H200Cl3F2N7O23S7 and a molecular weight of 3318.54 g/mol. Its IUPAC name is 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol.

Molecular Properties

Compound Name5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
PubChem CID160517264
Molecular FormulaC190H200Cl3F2N7O23S7
Molecular Weight3318.54 g/mol
Exact Mass3314.18
IUPAC Name5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
SMILESCc1cc(O)cc2c1SC(c1ccc(O)cc1)C(c1ccc(OCCN3CCCCC3)cc1)O2.Oc1cc(Cl)c2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1cc(F)c2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1ccc(C2Sc3c(ccc(O)c3Cl)OC2c2ccc(OCCN3CCCCC3)cc2)cc1.Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1ccc2c(c1Cl)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2.Oc1ccc2c(c1F)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2
InChIInChI=1S/C28H31NO4S.C27H28ClNO4S.2C27H28ClNO3S.2C27H28FNO3S.C27H29NO3S/c1-19-17-23(31)18-25-27(19)34-28(21-5-9-22(30)10-6-21)26(33-25)20-7-11-24(12-8-20)32-16-15-29-13-3-2-4-14-29;28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29;28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;28-23-17-21(30)18-24-27(23)33-26(20-7-3-1-4-8-20)25(32-24)19-9-11-22(12-10-19)31-16-15-29-13-5-2-6-14-29;28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;28-23-17-21(30)18-24-27(23)33-26(20-7-3-1-4-8-20)25(32-24)19-9-11-22(12-10-19)31-16-15-29-13-5-2-6-14-29;29-22-11-14-25-24(19-22)31-26(27(32-25)21-7-3-1-4-8-21)20-9-12-23(13-10-20)30-18-17-28-15-5-2-6-16-28/h5-12,17-18,26,28,30-31H,2-4,13-16H2,1H3;4-13,25-26,30-31H,1-3,14-17H2;1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1,3-4,7-12,17-18,25-26,30H,2,5-6,13-16H2;1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1,3-4,7-12,17-18,25-26,30H,2,5-6,13-16H2;1,3-4,7-14,19,26-27,29H,2,5-6,15-18H2
InChIKeyQTUVHJCLQMPIEH-UHFFFAOYSA-N
XLogP45.53
TPSA333.97 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003318.54
LogP ≤ 545.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Analyze 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol with MolForge

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Related Compounds

5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
(2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10128531
(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10116761
(2R,3S)-3-cyclohepta-1,3,5,6-tetraen-1-yl-5-fluoro-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 142819089
(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 70849523
1-[3-[4-[(2R,3S)-3-phenyl-2,3-dihydro-1,4-benzoxathiin-2-yl]phenoxy]propyl]pyrrolidine
CID 45268283
(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
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785
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
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
CID 46227281
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10152337

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
The IUPAC name of 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol (CID 160517264) is 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol.
What is the SMILES notation for 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
The canonical SMILES for 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol is Cc1cc(O)cc2c1SC(c1ccc(O)cc1)C(c1ccc(OCCN3CCCCC3)cc1)O2.Oc1cc(Cl)c2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1cc(F)c2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1ccc(C2Sc3c(ccc(O)c3Cl)OC2c2ccc(OCCN3CCCCC3)cc2)cc1.Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C(c1ccccc1)S2.Oc1ccc2c(c1Cl)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2.Oc1ccc2c(c1F)SC(c1ccccc1)C(c1ccc(OCCN3CCCCC3)cc1)O2.
What is the InChIKey of 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
The InChIKey is QTUVHJCLQMPIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4S.C27H28ClNO4S.2C27H28ClNO3S.2C27H28FNO3S.C27H29NO3S/c1-19-17-23(31)18-25-27(19)34-28(21-5-9-22(30)10-6-21)26(33-25)20-7-11-24(12-8-20)32-16-15-29-13-3-2-4-14-29;28-24-22(31)12-13-23-27(24)34-26(19-4-8-20(30)9-5-19)25(33-23)18-6-10-21(11-7-18)32-17-16-29-14-2-1-3-15-29;28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;28-23-17-21(30)18-24-27(23)33-26(20-7-3-1-4-8-20)25(32-24)19-9-11-22(12-10-19)31-16-15-29-13-5-2-6-14-29;28-24-22(30)13-14-23-27(24)33-26(20-7-3-1-4-8-20)25(32-23)19-9-11-21(12-10-19)31-18-17-29-15-5-2-6-16-29;28-23-17-21(30)18-24-27(23)33-26(20-7-3-1-4-8-20)25(32-24)19-9-11-22(12-10-19)31-16-15-29-13-5-2-6-14-29;29-22-11-14-25-24(19-22)31-26(27(32-25)21-7-3-1-4-8-21)20-9-12-23(13-10-20)30-18-17-28-15-5-2-6-16-28/h5-12,17-18,26,28,30-31H,2-4,13-16H2,1H3;4-13,25-26,30-31H,1-3,14-17H2;1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1,3-4,7-12,17-18,25-26,30H,2,5-6,13-16H2;1,3-4,7-14,25-26,30H,2,5-6,15-18H2;1,3-4,7-12,17-18,25-26,30H,2,5-6,13-16H2;1,3-4,7-14,19,26-27,29H,2,5-6,15-18H2.
What are the key properties of 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol?
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol has a molecular weight of 3318.54 g/mol, XLogP of 45.53, 42 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;5-fluoro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-(4-hydroxyphenyl)-5-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol;3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol is sourced from PubChem (CID 160517264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).