2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol

C36H40Br2Cl2N2O6 — CID 134305016

IUPAC2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1ccc(OCc2cccc(-c3cccc(COc4ccc(CNC(C)(CO)CO)cc4Br)c3Cl)c2Cl)c(Br)c1
InChIInChI=1S/C36H40Br2Cl2N2O6/c1-35(19-43,20-44)41-15-23-9-11-31(29(37)13-23)47-17-25-5-3-7-27(33(25)39)28-8-4-6-26(34(28)40)18-48-32-12-10-24(14-30(32)38)16-42-36(2,21-45)22-46/h3-14,41-46H,15-22H2,1-2H3
InChIKeyBOMNFJGGZCFASH-UHFFFAOYSA-N
MW827.44 g/mol
LogP7.01
Rot. Bonds17

About 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol

2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 134305016) has the molecular formula C36H40Br2Cl2N2O6 and a molecular weight of 827.44 g/mol. Its IUPAC name is 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
PubChem CID134305016
Molecular FormulaC36H40Br2Cl2N2O6
Molecular Weight827.44 g/mol
Exact Mass824.06
IUPAC Name2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)NCc1ccc(OCc2cccc(-c3cccc(COc4ccc(CNC(C)(CO)CO)cc4Br)c3Cl)c2Cl)c(Br)c1
InChIInChI=1S/C36H40Br2Cl2N2O6/c1-35(19-43,20-44)41-15-23-9-11-31(29(37)13-23)47-17-25-5-3-7-27(33(25)39)28-8-4-6-26(34(28)40)18-48-32-12-10-24(14-30(32)38)16-42-36(2,21-45)22-46/h3-14,41-46H,15-22H2,1-2H3
InChIKeyBOMNFJGGZCFASH-UHFFFAOYSA-N
XLogP7.01
TPSA123.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.44
LogP ≤ 57.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol with MolForge

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Related Compounds

2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17157143
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17057061
2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[(oxaloamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-2-oxoacetic acid
CID 134305061
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
1-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2-chloro-3-fluorobenzene
CID 112652538
2-[(4-chlorofluoranthen-8-yl)methylamino]-2-methylpropane-1,3-diol;hydrochloride
CID 21273707
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502
2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]phenyl]methoxy]-2-propoxyphenyl]methylamino]-2-methylpropane-1,3-diol
CID 129037099
1-[3-bromo-4-[(2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045660

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol (CID 134305016) is 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1ccc(OCc2cccc(-c3cccc(COc4ccc(CNC(C)(CO)CO)cc4Br)c3Cl)c2Cl)c(Br)c1.
What is the InChIKey of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?
The InChIKey is BOMNFJGGZCFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40Br2Cl2N2O6/c1-35(19-43,20-44)41-15-23-9-11-31(29(37)13-23)47-17-25-5-3-7-27(33(25)39)28-8-4-6-26(34(28)40)18-48-32-12-10-24(14-30(32)38)16-42-36(2,21-45)22-46/h3-14,41-46H,15-22H2,1-2H3.
What are the key properties of 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol?
2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 827.44 g/mol, XLogP of 7.01, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]phenyl]methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 134305016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).