methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate

C45H40Br2O5 — CID 67818088

IUPACmethyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate
SMILESCOC(=O)CC(c1ccccc1)(c1cc(Br)ccc1OCc1ccccc1)C(O)CC(c1ccccc1)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C45H40Br2O5/c1-50-44(49)29-45(35-20-12-5-13-21-35,40-27-37(47)23-25-42(40)52-31-33-16-8-3-9-17-33)43(48)28-38(34-18-10-4-11-19-34)39-26-36(46)22-24-41(39)51-30-32-14-6-2-7-15-32/h2-27,38,43,48H,28-31H2,1H3
InChIKeyKDUSXJCOVCIEDU-UHFFFAOYSA-N
MW820.62 g/mol
LogP10.80
Rot. Bonds15

About methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate

methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate (PubChem CID 67818088) has the molecular formula C45H40Br2O5 and a molecular weight of 820.62 g/mol. Its IUPAC name is methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate.

Molecular Properties

Compound Namemethyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate
PubChem CID67818088
Molecular FormulaC45H40Br2O5
Molecular Weight820.62 g/mol
Exact Mass818.12
IUPAC Namemethyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate
SMILESCOC(=O)CC(c1ccccc1)(c1cc(Br)ccc1OCc1ccccc1)C(O)CC(c1ccccc1)c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C45H40Br2O5/c1-50-44(49)29-45(35-20-12-5-13-21-35,40-27-37(47)23-25-42(40)52-31-33-16-8-3-9-17-33)43(48)28-38(34-18-10-4-11-19-34)39-26-36(46)22-24-41(39)51-30-32-14-6-2-7-15-32/h2-27,38,43,48H,28-31H2,1H3
InChIKeyKDUSXJCOVCIEDU-UHFFFAOYSA-N
XLogP10.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.62
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate with MolForge

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Related Compounds

2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
CID 161338624
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropanal
CID 18357288
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
3-(5-bromo-2-phenylmethoxyphenyl)-3-phenylpropan-1-amine
CID 141002996
2-(5-bromo-2-phenylmethoxyphenyl)propane-1,3-diol
CID 156555917
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
3-[(4-bromo-2-propan-2-ylphenoxy)methyl]benzoic acid
CID 20986266
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 17051880
methyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]acetate
CID 63365900
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
(1R)-2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 27155496

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate?
The IUPAC name of methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate (CID 67818088) is methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate.
What is the SMILES notation for methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate?
The canonical SMILES for methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate is COC(=O)CC(c1ccccc1)(c1cc(Br)ccc1OCc1ccccc1)C(O)CC(c1ccccc1)c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate?
The InChIKey is KDUSXJCOVCIEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40Br2O5/c1-50-44(49)29-45(35-20-12-5-13-21-35,40-27-37(47)23-25-42(40)52-31-33-16-8-3-9-17-33)43(48)28-38(34-18-10-4-11-19-34)39-26-36(46)22-24-41(39)51-30-32-14-6-2-7-15-32/h2-27,38,43,48H,28-31H2,1H3.
What are the key properties of methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate?
methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate has a molecular weight of 820.62 g/mol, XLogP of 10.80, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-bis(5-bromo-2-phenylmethoxyphenyl)-4-hydroxy-3,6-diphenylhexanoate is sourced from PubChem (CID 67818088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).