4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid

C29H14Br4F6O6 — CID 88641419

IUPAC4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2c(Br)cc(C(c3cc(Br)c(Oc4ccc(C(=O)O)cc4)c(Br)c3)(C(F)(F)F)C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C29H14Br4F6O6/c30-19-9-15(10-20(31)23(19)44-17-5-1-13(2-6-17)25(40)41)27(28(34,35)36,29(37,38)39)16-11-21(32)24(22(33)12-16)45-18-7-3-14(4-8-18)26(42)43/h1-12H,(H,40,41)(H,42,43)
InChIKeyAZYJWYXOLXCYSY-UHFFFAOYSA-N
MW892.03 g/mol
LogP11.13
Rot. Bonds8

About 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid

4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid (PubChem CID 88641419) has the molecular formula C29H14Br4F6O6 and a molecular weight of 892.03 g/mol. Its IUPAC name is 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
PubChem CID88641419
Molecular FormulaC29H14Br4F6O6
Molecular Weight892.03 g/mol
Exact Mass887.74
IUPAC Name4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2c(Br)cc(C(c3cc(Br)c(Oc4ccc(C(=O)O)cc4)c(Br)c3)(C(F)(F)F)C(F)(F)F)cc2Br)cc1
InChIInChI=1S/C29H14Br4F6O6/c30-19-9-15(10-20(31)23(19)44-17-5-1-13(2-6-17)25(40)41)27(28(34,35)36,29(37,38)39)16-11-21(32)24(22(33)12-16)45-18-7-3-14(4-8-18)26(42)43/h1-12H,(H,40,41)(H,42,43)
InChIKeyAZYJWYXOLXCYSY-UHFFFAOYSA-N
XLogP11.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.03
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid with MolForge

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Related Compounds

4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
CID 22908500
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[2,6-dibromo-4-[5-[3,5-dibromo-4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]phthalic acid
CID 19931489
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
CID 14832329
4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
CID 165069523
4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid
CID 23140757
4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
CID 139971212
4-[3-[4-(4-carboxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,4,5,6-tetrafluorophenoxy]benzoic acid
CID 139971372
4-phenoxybenzoic acid;hydrochloride
CID 70385625
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
3,5-dimethoxy-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 170440976

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid (CID 88641419) is 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2c(Br)cc(C(c3cc(Br)c(Oc4ccc(C(=O)O)cc4)c(Br)c3)(C(F)(F)F)C(F)(F)F)cc2Br)cc1.
What is the InChIKey of 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
The InChIKey is AZYJWYXOLXCYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14Br4F6O6/c30-19-9-15(10-20(31)23(19)44-17-5-1-13(2-6-17)25(40)41)27(28(34,35)36,29(37,38)39)16-11-21(32)24(22(33)12-16)45-18-7-3-14(4-8-18)26(42)43/h1-12H,(H,40,41)(H,42,43).
What are the key properties of 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid?
4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid has a molecular weight of 892.03 g/mol, XLogP of 11.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 88641419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).