methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate

C26H27Br2NO5 — CID 69414978

IUPACmethyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate
SMILESCOC(=O)C(O)Cc1cc(Br)c(Oc2cc(CCc3ccncc3)c(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C26H27Br2NO5/c1-15(2)20-14-19(13-18(24(20)31)5-4-16-6-8-29-9-7-16)34-25-21(27)10-17(11-22(25)28)12-23(30)26(32)33-3/h6-11,13-15,23,30-31H,4-5,12H2,1-3H3
InChIKeyLLMLVTBUDKWXLF-UHFFFAOYSA-N
MW593.31 g/mol
LogP6.09
Rot. Bonds9

About methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate

methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate (PubChem CID 69414978) has the molecular formula C26H27Br2NO5 and a molecular weight of 593.31 g/mol. Its IUPAC name is methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate
PubChem CID69414978
Molecular FormulaC26H27Br2NO5
Molecular Weight593.31 g/mol
Exact Mass591.03
IUPAC Namemethyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate
SMILESCOC(=O)C(O)Cc1cc(Br)c(Oc2cc(CCc3ccncc3)c(O)c(C(C)C)c2)c(Br)c1
InChIInChI=1S/C26H27Br2NO5/c1-15(2)20-14-19(13-18(24(20)31)5-4-16-6-8-29-9-7-16)34-25-21(27)10-17(11-22(25)28)12-23(30)26(32)33-3/h6-11,13-15,23,30-31H,4-5,12H2,1-3H3
InChIKeyLLMLVTBUDKWXLF-UHFFFAOYSA-N
XLogP6.09
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.31
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate (CID 69414978) is methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate is COC(=O)C(O)Cc1cc(Br)c(Oc2cc(CCc3ccncc3)c(O)c(C(C)C)c2)c(Br)c1.
What is the InChIKey of methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate?
The InChIKey is LLMLVTBUDKWXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2NO5/c1-15(2)20-14-19(13-18(24(20)31)5-4-16-6-8-29-9-7-16)34-25-21(27)10-17(11-22(25)28)12-23(30)26(32)33-3/h6-11,13-15,23,30-31H,4-5,12H2,1-3H3.
What are the key properties of methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate?
methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate has a molecular weight of 593.31 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dibromo-4-[4-hydroxy-3-propan-2-yl-5-(2-pyridin-4-ylethyl)phenoxy]phenyl]-2-hydroxypropanoate is sourced from PubChem (CID 69414978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).