2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol

C23H31BrO5 — CID 71162050

IUPAC2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCCO)c(Br)c2)cc(C)c1OC(CO)CO
InChIInChI=1S/C23H31BrO5/c1-14-8-17(9-15(2)21(14)29-19(12-26)13-27)23(4,5)18-10-16(3)22(20(24)11-18)28-7-6-25/h8-11,19,25-27H,6-7,12-13H2,1-5H3
InChIKeyCKRKNAMSLBRDPI-UHFFFAOYSA-N
MW467.40 g/mol
LogP3.80
Rot. Bonds9

About 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol

2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol (PubChem CID 71162050) has the molecular formula C23H31BrO5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol
PubChem CID71162050
Molecular FormulaC23H31BrO5
Molecular Weight467.40 g/mol
Exact Mass466.14
IUPAC Name2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCCO)c(Br)c2)cc(C)c1OC(CO)CO
InChIInChI=1S/C23H31BrO5/c1-14-8-17(9-15(2)21(14)29-19(12-26)13-27)23(4,5)18-10-16(3)22(20(24)11-18)28-7-6-25/h8-11,19,25-27H,6-7,12-13H2,1-5H3
InChIKeyCKRKNAMSLBRDPI-UHFFFAOYSA-N
XLogP3.80
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol with MolForge

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Related Compounds

2,2-Bis(3,5-dibromo-4-(2-hydroxyethoxy)phenyl)propane
CID 20113
1,1'-Isopropylidenebis(4-(allyloxy)-3,5-dibromobenzene)
CID 61972
Tetrabromobisphenol A bis(2,3-dibromopropyl ether)
CID 62753
tetrabromobisphenol A diglycidyl ether
CID 62250
2,2-Bis(4-(2,3-dihydroxypropoxy)phenyl)propane
CID 110678
LG190178
CID 15521397
(2S)-3-{4-[1-ethyl-1-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propyl]-2-methylphenoxy}propane-1,2-diol
CID 24936209
1,1'-(Isopropylidene)bis(3,5-dibromo-4-(2,3-dibromo-2-methylpropoxy)benzene)
CID 22345068
(2r)-2-{4-[3-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}butane-1,4-Diol
CID 56603803
(2S,3S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butane-1,2,4-triol
CID 56669637
(R)-3-(4-(3-(4-((S)-2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl)pentan-3-yl)-2-methylphenoxy)propane-1,2-diol
CID 44455867
3-(4-(2-(4-(2-Hydroxy-3-methoxypropoxy)phenyl)propan-2-yl)phenoxy)propane-1,2-diol
CID 52937575

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol?
The IUPAC name of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol (CID 71162050) is 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol.
What is the SMILES notation for 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol?
The canonical SMILES for 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol is Cc1cc(C(C)(C)c2cc(C)c(OCCO)c(Br)c2)cc(C)c1OC(CO)CO.
What is the InChIKey of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol?
The InChIKey is CKRKNAMSLBRDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO5/c1-14-8-17(9-15(2)21(14)29-19(12-26)13-27)23(4,5)18-10-16(3)22(20(24)11-18)28-7-6-25/h8-11,19,25-27H,6-7,12-13H2,1-5H3.
What are the key properties of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol?
2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol has a molecular weight of 467.40 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propane-1,3-diol is sourced from PubChem (CID 71162050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).