1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one

C21H20Br4O6 — CID 91515108

IUPAC1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one
SMILESCC(C)(c1c(Br)cc(OCC(=O)CO)cc1Br)c1c(Br)cc(OCC(=O)CO)cc1Br
InChIInChI=1S/C21H20Br4O6/c1-21(2,19-15(22)3-13(4-16(19)23)30-9-11(28)7-26)20-17(24)5-14(6-18(20)25)31-10-12(29)8-27/h3-6,26-27H,7-10H2,1-2H3
InChIKeyYVYVIIRNBKCKCF-UHFFFAOYSA-N
MW688.00 g/mol
LogP4.94
Rot. Bonds10

About 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one

1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one (PubChem CID 91515108) has the molecular formula C21H20Br4O6 and a molecular weight of 688.00 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one
PubChem CID91515108
Molecular FormulaC21H20Br4O6
Molecular Weight688.00 g/mol
Exact Mass683.80
IUPAC Name1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one
SMILESCC(C)(c1c(Br)cc(OCC(=O)CO)cc1Br)c1c(Br)cc(OCC(=O)CO)cc1Br
InChIInChI=1S/C21H20Br4O6/c1-21(2,19-15(22)3-13(4-16(19)23)30-9-11(28)7-26)20-17(24)5-14(6-18(20)25)31-10-12(29)8-27/h3-6,26-27H,7-10H2,1-2H3
InChIKeyYVYVIIRNBKCKCF-UHFFFAOYSA-N
XLogP4.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.00
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 158241678
2-[3,5-dibromo-4-[2-(2,6-dibromo-4-methylphenyl)propan-2-yl]phenoxy]-1-methoxyethanol
CID 21051632
1-(3,5-ditert-butylphenoxy)butan-2-one
CID 63567284
tert-butyl 2-(3-bromo-4-chlorophenoxy)acetate
CID 142585779
1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
CID 71192794
tert-butyl 2-[3-(hydroxymethyl)-5-methylphenoxy]acetate
CID 70899434
1-(3,5-dimethylphenoxy)-3-methoxypropan-2-one
CID 107507960
1-(3,5-dimethoxyphenoxy)propan-2-one
CID 43411971
1-(4-bromophenoxy)hexan-2-one
CID 162197301
1-[4-bromo-9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]oxybutan-2-one
CID 159298887
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)oxy]acetic acid
CID 121210349
ethyl 2-(3-bromo-4-chlorosulfonylphenoxy)acetate
CID 71378315

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one?
The IUPAC name of 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) is 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one.
What is the SMILES notation for 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one?
The canonical SMILES for 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one is CC(C)(c1c(Br)cc(OCC(=O)CO)cc1Br)c1c(Br)cc(OCC(=O)CO)cc1Br.
What is the InChIKey of 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one?
The InChIKey is YVYVIIRNBKCKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br4O6/c1-21(2,19-15(22)3-13(4-16(19)23)30-9-11(28)7-26)20-17(24)5-14(6-18(20)25)31-10-12(29)8-27/h3-6,26-27H,7-10H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one?
1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one has a molecular weight of 688.00 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[2-[2,6-dibromo-4-(3-hydroxy-2-oxopropoxy)phenyl]propan-2-yl]phenoxy]-3-hydroxypropan-2-one is sourced from PubChem (CID 91515108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).