4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

C166H163BrCl6F18O32 — CID 161380602

IUPAC4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC[C@H]1O[C@@](OC)(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CC[C@H]1O[C@@](OC)(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](C(=O)O)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)Oc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C37H38ClF3O5.C36H34ClF3O7.C36H36ClF3O6.C22H24ClF3O6.C21H22ClF3O7.C14H9BrClF3O/c1-4-33-25(2)34(43-23-27-11-7-5-8-12-27)35(44-24-28-13-9-6-10-14-28)36(42-3,46-33)30-17-20-32(38)29(22-30)21-26-15-18-31(19-16-26)45-37(39,40)41;1-23-31(44-21-25-9-5-3-6-10-25)33(45-22-26-11-7-4-8-12-26)35(43-2,47-32(23)34(41)42)28-15-18-30(37)27(20-28)19-24-13-16-29(17-14-24)46-36(38,39)40;1-24-32(21-41)46-35(42-2,29-15-18-31(37)28(20-29)19-25-13-16-30(17-14-25)45-36(38,39)40)34(44-23-27-11-7-4-8-12-27)33(24)43-22-26-9-5-3-6-10-26;1-3-17-18(27)19(28)20(29)21(30-2,32-17)14-6-9-16(23)13(11-14)10-12-4-7-15(8-5-12)31-22(24,25)26;1-30-20(19(29)18(28)17(27)16(10-26)32-20)13-4-7-15(22)12(9-13)8-11-2-5-14(6-3-11)31-21(23,24)25;15-11-3-6-13(16)10(8-11)7-9-1-4-12(5-2-9)20-14(17,18)19/h5-20,22,25,33-35H,4,21,23-24H2,1-3H3;3-18,20,23,31-33H,19,21-22H2,1-2H3,(H,41,42);3-18,20,24,32-34,41H,19,21-23H2,1-2H3;4-9,11,17-20,27-29H,3,10H2,1-2H3;2-7,9,16-19,26-29H,8,10H2,1H3;1-6,8H,7H2/t25-,33-,34+,35-,36+;23-,31-,32-,33+,35-;24-,32-,33+,34-,35+;17-,18-,19+,20-,21+;16-,17-,18+,19-,20+;/m10111./s1
InChIKeyVRRCFGOWPDTALX-POHHSJRTSA-N
MW3304.68 g/mol
LogP36.20
Rot. Bonds51

About 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol

4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (PubChem CID 161380602) has the molecular formula C166H163BrCl6F18O32 and a molecular weight of 3304.68 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
PubChem CID161380602
Molecular FormulaC166H163BrCl6F18O32
Molecular Weight3304.68 g/mol
Exact Mass3298.82
IUPAC Name4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol
SMILESCC[C@H]1O[C@@](OC)(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CC[C@H]1O[C@@](OC)(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](C(=O)O)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)Oc1ccc(Cc2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C37H38ClF3O5.C36H34ClF3O7.C36H36ClF3O6.C22H24ClF3O6.C21H22ClF3O7.C14H9BrClF3O/c1-4-33-25(2)34(43-23-27-11-7-5-8-12-27)35(44-24-28-13-9-6-10-14-28)36(42-3,46-33)30-17-20-32(38)29(22-30)21-26-15-18-31(19-16-26)45-37(39,40)41;1-23-31(44-21-25-9-5-3-6-10-25)33(45-22-26-11-7-4-8-12-26)35(43-2,47-32(23)34(41)42)28-15-18-30(37)27(20-28)19-24-13-16-29(17-14-24)46-36(38,39)40;1-24-32(21-41)46-35(42-2,29-15-18-31(37)28(20-29)19-25-13-16-30(17-14-25)45-36(38,39)40)34(44-23-27-11-7-4-8-12-27)33(24)43-22-26-9-5-3-6-10-26;1-3-17-18(27)19(28)20(29)21(30-2,32-17)14-6-9-16(23)13(11-14)10-12-4-7-15(8-5-12)31-22(24,25)26;1-30-20(19(29)18(28)17(27)16(10-26)32-20)13-4-7-15(22)12(9-13)8-11-2-5-14(6-3-11)31-21(23,24)25;15-11-3-6-13(16)10(8-11)7-9-1-4-12(5-2-9)20-14(17,18)19/h5-20,22,25,33-35H,4,21,23-24H2,1-3H3;3-18,20,23,31-33H,19,21-22H2,1-2H3,(H,41,42);3-18,20,24,32-34,41H,19,21-23H2,1-2H3;4-9,11,17-20,27-29H,3,10H2,1-2H3;2-7,9,16-19,26-29H,8,10H2,1H3;1-6,8H,7H2/t25-,33-,34+,35-,36+;23-,31-,32-,33+,35-;24-,32-,33+,34-,35+;17-,18-,19+,20-,21+;16-,17-,18+,19-,20+;/m10111./s1
InChIKeyVRRCFGOWPDTALX-POHHSJRTSA-N
XLogP36.20
TPSA402.20 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds51
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003304.68
LogP ≤ 536.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The IUPAC name of 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol (CID 161380602) is 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol.
What is the SMILES notation for 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The canonical SMILES for 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is CC[C@H]1O[C@@](OC)(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.CC[C@H]1O[C@@](OC)(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](C(=O)O)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CO[C@@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.FC(F)(F)Oc1ccc(Cc2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
The InChIKey is VRRCFGOWPDTALX-POHHSJRTSA-N. The full InChI is InChI=1S/C37H38ClF3O5.C36H34ClF3O7.C36H36ClF3O6.C22H24ClF3O6.C21H22ClF3O7.C14H9BrClF3O/c1-4-33-25(2)34(43-23-27-11-7-5-8-12-27)35(44-24-28-13-9-6-10-14-28)36(42-3,46-33)30-17-20-32(38)29(22-30)21-26-15-18-31(19-16-26)45-37(39,40)41;1-23-31(44-21-25-9-5-3-6-10-25)33(45-22-26-11-7-4-8-12-26)35(43-2,47-32(23)34(41)42)28-15-18-30(37)27(20-28)19-24-13-16-29(17-14-24)46-36(38,39)40;1-24-32(21-41)46-35(42-2,29-15-18-31(37)28(20-29)19-25-13-16-30(17-14-25)45-36(38,39)40)34(44-23-27-11-7-4-8-12-27)33(24)43-22-26-9-5-3-6-10-26;1-3-17-18(27)19(28)20(29)21(30-2,32-17)14-6-9-16(23)13(11-14)10-12-4-7-15(8-5-12)31-22(24,25)26;1-30-20(19(29)18(28)17(27)16(10-26)32-20)13-4-7-15(22)12(9-13)8-11-2-5-14(6-3-11)31-21(23,24)25;15-11-3-6-13(16)10(8-11)7-9-1-4-12(5-2-9)20-14(17,18)19/h5-20,22,25,33-35H,4,21,23-24H2,1-3H3;3-18,20,23,31-33H,19,21-22H2,1-2H3,(H,41,42);3-18,20,24,32-34,41H,19,21-23H2,1-2H3;4-9,11,17-20,27-29H,3,10H2,1-2H3;2-7,9,16-19,26-29H,8,10H2,1H3;1-6,8H,7H2/t25-,33-,34+,35-,36+;23-,31-,32-,33+,35-;24-,32-,33+,34-,35+;17-,18-,19+,20-,21+;16-,17-,18+,19-,20+;/m10111./s1.
What are the key properties of 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol?
4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol has a molecular weight of 3304.68 g/mol, XLogP of 36.20, 51 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]benzene;(2S,3R,4S,5R,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxy-5-methyl-3,4-bis(phenylmethoxy)oxane;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-ethyl-2-methoxyoxane-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;(2S,3S,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxane-2-carboxylic acid;[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methanol is sourced from PubChem (CID 161380602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).