1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol

C33H46Br4N2O6 — CID 19132771

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
SMILESCC1CN(CC(O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OCC(O)CN4CC(C)OC(C)C4)c(Br)c3)cc2Br)CC(C)O1
InChIInChI=1S/C33H46Br4N2O6/c1-19-11-38(12-20(2)44-19)15-25(40)17-42-31-27(34)7-23(8-28(31)35)33(5,6)24-9-29(36)32(30(37)10-24)43-18-26(41)16-39-13-21(3)45-22(4)14-39/h7-10,19-22,25-26,40-41H,11-18H2,1-6H3
InChIKeyXADGHDHKNWZBQC-UHFFFAOYSA-N
MW886.35 g/mol
LogP6.76
Rot. Bonds12

About 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol (PubChem CID 19132771) has the molecular formula C33H46Br4N2O6 and a molecular weight of 886.35 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
PubChem CID19132771
Molecular FormulaC33H46Br4N2O6
Molecular Weight886.35 g/mol
Exact Mass882.01
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
SMILESCC1CN(CC(O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OCC(O)CN4CC(C)OC(C)C4)c(Br)c3)cc2Br)CC(C)O1
InChIInChI=1S/C33H46Br4N2O6/c1-19-11-38(12-20(2)44-19)15-25(40)17-42-31-27(34)7-23(8-28(31)35)33(5,6)24-9-29(36)32(30(37)10-24)43-18-26(41)16-39-13-21(3)45-22(4)14-39/h7-10,19-22,25-26,40-41H,11-18H2,1-6H3
InChIKeyXADGHDHKNWZBQC-UHFFFAOYSA-N
XLogP6.76
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.35
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 99652347
1-(4-bromo-2,6-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol chloride
CID 21237785
1-(4-benzylpiperazin-1-yl)-3-[4-[2-[4-[3-(4-benzylpiperazin-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 4187801
1-(3,5-dimethylpiperidin-1-yl)-3-[4-[2-[4-[3-(3,5-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 46901719
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 7428342
1-(4-bromo-3-fluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 59563422
1-(2,6-dimethoxyphenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 3530693
(2S)-1-(4-chloro-3,5-dimethylphenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 1351789
1-(2,6-dimethylmorpholin-4-yl)-3-(3,5-dimethylphenoxy)propan-2-ol chloride
CID 21237837
(2S)-1-(2,4-dichlorophenoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 7157659
1-(2,5-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 109415726
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 59563443

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol (CID 19132771) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol is CC1CN(CC(O)COc2c(Br)cc(C(C)(C)c3cc(Br)c(OCC(O)CN4CC(C)OC(C)C4)c(Br)c3)cc2Br)CC(C)O1.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
The InChIKey is XADGHDHKNWZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Br4N2O6/c1-19-11-38(12-20(2)44-19)15-25(40)17-42-31-27(34)7-23(8-28(31)35)33(5,6)24-9-29(36)32(30(37)10-24)43-18-26(41)16-39-13-21(3)45-22(4)14-39/h7-10,19-22,25-26,40-41H,11-18H2,1-6H3.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol has a molecular weight of 886.35 g/mol, XLogP of 6.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol is sourced from PubChem (CID 19132771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).