1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol

C29H38Br4N2O6 — CID 3090938

IUPAC1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCC(C)(c1cc(Br)c(OCC(O)CN2CCOCC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCOCC2)c(Br)c1
InChIInChI=1S/C29H38Br4N2O6/c1-29(2,19-11-23(30)27(24(31)12-19)40-17-21(36)15-34-3-7-38-8-4-34)20-13-25(32)28(26(33)14-20)41-18-22(37)16-35-5-9-39-10-6-35/h11-14,21-22,36-37H,3-10,15-18H2,1-2H3
InChIKeyINRRBCBUMMJGOS-UHFFFAOYSA-N
MW830.25 g/mol
LogP5.21
Rot. Bonds12

About 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol

1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 3090938) has the molecular formula C29H38Br4N2O6 and a molecular weight of 830.25 g/mol. Its IUPAC name is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID3090938
Molecular FormulaC29H38Br4N2O6
Molecular Weight830.25 g/mol
Exact Mass825.95
IUPAC Name1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCC(C)(c1cc(Br)c(OCC(O)CN2CCOCC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCOCC2)c(Br)c1
InChIInChI=1S/C29H38Br4N2O6/c1-29(2,19-11-23(30)27(24(31)12-19)40-17-21(36)15-34-3-7-38-8-4-34)20-13-25(32)28(26(33)14-20)41-18-22(37)16-35-5-9-39-10-6-35/h11-14,21-22,36-37H,3-10,15-18H2,1-2H3
InChIKeyINRRBCBUMMJGOS-UHFFFAOYSA-N
XLogP5.21
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.25
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol (CID 3090938) is 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol is CC(C)(c1cc(Br)c(OCC(O)CN2CCOCC2)c(Br)c1)c1cc(Br)c(OCC(O)CN2CCOCC2)c(Br)c1.
What is the InChIKey of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is INRRBCBUMMJGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Br4N2O6/c1-29(2,19-11-23(30)27(24(31)12-19)40-17-21(36)15-34-3-7-38-8-4-34)20-13-25(32)28(26(33)14-20)41-18-22(37)16-35-5-9-39-10-6-35/h11-14,21-22,36-37H,3-10,15-18H2,1-2H3.
What are the key properties of 1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
1-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 830.25 g/mol, XLogP of 5.21, 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-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]propan-2-yl]phenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 3090938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).