ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate

C24H21Br2O6P — CID 67042122

IUPACethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2cc(Oc3c(Br)cc(C(C)(O)P=O)cc3Br)ccc2O)c1
InChIInChI=1S/C24H21Br2O6P/c1-3-31-23(28)15-6-4-5-14(9-15)10-16-11-18(7-8-21(16)27)32-22-19(25)12-17(13-20(22)26)24(2,29)33-30/h4-9,11-13,27,29H,3,10H2,1-2H3
InChIKeyMTGCVQNEPBTPIT-UHFFFAOYSA-N
MW596.21 g/mol
LogP6.93
Rot. Bonds8

About ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate

ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate (PubChem CID 67042122) has the molecular formula C24H21Br2O6P and a molecular weight of 596.21 g/mol. Its IUPAC name is ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate
PubChem CID67042122
Molecular FormulaC24H21Br2O6P
Molecular Weight596.21 g/mol
Exact Mass593.94
IUPAC Nameethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2cc(Oc3c(Br)cc(C(C)(O)P=O)cc3Br)ccc2O)c1
InChIInChI=1S/C24H21Br2O6P/c1-3-31-23(28)15-6-4-5-14(9-15)10-16-11-18(7-8-21(16)27)32-22-19(25)12-17(13-20(22)26)24(2,29)33-30/h4-9,11-13,27,29H,3,10H2,1-2H3
InChIKeyMTGCVQNEPBTPIT-UHFFFAOYSA-N
XLogP6.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.21
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate?
The IUPAC name of ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate (CID 67042122) is ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate is CCOC(=O)c1cccc(Cc2cc(Oc3c(Br)cc(C(C)(O)P=O)cc3Br)ccc2O)c1.
What is the InChIKey of ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate?
The InChIKey is MTGCVQNEPBTPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2O6P/c1-3-31-23(28)15-6-4-5-14(9-15)10-16-11-18(7-8-21(16)27)32-22-19(25)12-17(13-20(22)26)24(2,29)33-30/h4-9,11-13,27,29H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate?
ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate has a molecular weight of 596.21 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[2,6-dibromo-4-(1-hydroxy-1-phosphorosoethyl)phenoxy]-2-hydroxyphenyl]methyl]benzoate is sourced from PubChem (CID 67042122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).