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

C21H24Br4O4 — CID 158241678

IUPAC1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(O)COc1cc(Br)c(C(C)(C)c2c(Br)cc(OCC(C)O)cc2Br)c(Br)c1
InChIInChI=1S/C21H24Br4O4/c1-11(26)9-28-13-5-15(22)19(16(23)6-13)21(3,4)20-17(24)7-14(8-18(20)25)29-10-12(2)27/h5-8,11-12,26-27H,9-10H2,1-4H3
InChIKeyGFPPIQZFDQUONR-UHFFFAOYSA-N
MW660.04 g/mol
LogP6.58
Rot. Bonds8

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

1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 158241678) has the molecular formula C21H24Br4O4 and a molecular weight of 660.04 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID158241678
Molecular FormulaC21H24Br4O4
Molecular Weight660.04 g/mol
Exact Mass655.84
IUPAC Name1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(O)COc1cc(Br)c(C(C)(C)c2c(Br)cc(OCC(C)O)cc2Br)c(Br)c1
InChIInChI=1S/C21H24Br4O4/c1-11(26)9-28-13-5-15(22)19(16(23)6-13)21(3,4)20-17(24)7-14(8-18(20)25)29-10-12(2)27/h5-8,11-12,26-27H,9-10H2,1-4H3
InChIKeyGFPPIQZFDQUONR-UHFFFAOYSA-N
XLogP6.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.04
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol
CID 21051632
1-(3-bromo-4-methylphenoxy)propan-2-ol
CID 130815670
1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one
CID 91515108
(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
CID 106933180
1-(3,5-difluorophenoxy)propan-2-ol
CID 62784687
5-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699920
1-(2,6-dibromo-4-methylphenoxy)propan-2-ol
CID 129065841
(2S)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933139
1-(6-bromonaphthalen-2-yl)oxypropan-2-ol
CID 65278074
(2R)-1-[(5-bromo-3-pyridinyl)oxy]propan-2-ol
CID 106933138
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
1-[4-(2-hydroxypropoxy)-2,3-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 139797694

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 158241678) is 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(O)COc1cc(Br)c(C(C)(C)c2c(Br)cc(OCC(C)O)cc2Br)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is GFPPIQZFDQUONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br4O4/c1-11(26)9-28-13-5-15(22)19(16(23)6-13)21(3,4)20-17(24)7-14(8-18(20)25)29-10-12(2)27/h5-8,11-12,26-27H,9-10H2,1-4H3.
What are the key properties of 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?
1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 660.04 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 158241678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).