2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid

C20H14Br2O6 — CID 23648128

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(O)c3)c2)c(Br)c1
InChIInChI=1S/C20H14Br2O6/c21-15-6-11(8-19(25)26)7-16(22)20(15)28-14-4-5-17(24)18(10-14)27-13-3-1-2-12(23)9-13/h1-7,9-10,23-24H,8H2,(H,25,26)
InChIKeyWCRWBJJFDPTIQX-UHFFFAOYSA-N
MW510.13 g/mol
LogP5.83
Rot. Bonds6

About 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid (PubChem CID 23648128) has the molecular formula C20H14Br2O6 and a molecular weight of 510.13 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid
PubChem CID23648128
Molecular FormulaC20H14Br2O6
Molecular Weight510.13 g/mol
Exact Mass507.92
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(O)c3)c2)c(Br)c1
InChIInChI=1S/C20H14Br2O6/c21-15-6-11(8-19(25)26)7-16(22)20(15)28-14-4-5-17(24)18(10-14)27-13-3-1-2-12(23)9-13/h1-7,9-10,23-24H,8H2,(H,25,26)
InChIKeyWCRWBJJFDPTIQX-UHFFFAOYSA-N
XLogP5.83
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.13
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid (CID 23648128) is 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(O)c3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid?
The InChIKey is WCRWBJJFDPTIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O6/c21-15-6-11(8-19(25)26)7-16(22)20(15)28-14-4-5-17(24)18(10-14)27-13-3-1-2-12(23)9-13/h1-7,9-10,23-24H,8H2,(H,25,26).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid has a molecular weight of 510.13 g/mol, XLogP of 5.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 23648128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).