2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid

C19H16Br4O6 — CID 22228641

IUPAC2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid
SMILESCC(C)(c1cc(Br)c(OCC(=O)O)c(Br)c1)c1cc(Br)c(OCC(=O)O)c(Br)c1
InChIInChI=1S/C19H16Br4O6/c1-19(2,9-3-11(20)17(12(21)4-9)28-7-15(24)25)10-5-13(22)18(14(23)6-10)29-8-16(26)27/h3-6H,7-8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZZYDLIUPKSGZKR-UHFFFAOYSA-N
MW659.95 g/mol
LogP5.99
Rot. Bonds8

About 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid

2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid (PubChem CID 22228641) has the molecular formula C19H16Br4O6 and a molecular weight of 659.95 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid
PubChem CID22228641
Molecular FormulaC19H16Br4O6
Molecular Weight659.95 g/mol
Exact Mass655.77
IUPAC Name2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid
SMILESCC(C)(c1cc(Br)c(OCC(=O)O)c(Br)c1)c1cc(Br)c(OCC(=O)O)c(Br)c1
InChIInChI=1S/C19H16Br4O6/c1-19(2,9-3-11(20)17(12(21)4-9)28-7-15(24)25)10-5-13(22)18(14(23)6-10)29-8-16(26)27/h3-6H,7-8H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZZYDLIUPKSGZKR-UHFFFAOYSA-N
XLogP5.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.95
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid (CID 22228641) is 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid is CC(C)(c1cc(Br)c(OCC(=O)O)c(Br)c1)c1cc(Br)c(OCC(=O)O)c(Br)c1.
What is the InChIKey of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid?
The InChIKey is ZZYDLIUPKSGZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br4O6/c1-19(2,9-3-11(20)17(12(21)4-9)28-7-15(24)25)10-5-13(22)18(14(23)6-10)29-8-16(26)27/h3-6H,7-8H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid?
2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid has a molecular weight of 659.95 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 22228641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).