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

C33H14Br4F10O10 — CID 19931489

IUPAC4-[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
SMILESO=C(O)c1ccc(Oc2c(Br)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3cc(Br)c(Oc4ccc(C(=O)O)c(C(=O)O)c4)c(Br)c3)cc2Br)cc1C(=O)O
InChIInChI=1S/C33H14Br4F10O10/c34-19-5-11(6-20(35)23(19)56-13-1-3-15(25(48)49)17(9-13)27(52)53)29(38,39)31(42,43)33(46,47)32(44,45)30(40,41)12-7-21(36)24(22(37)8-12)57-14-2-4-16(26(50)51)18(10-14)28(54)55/h1-10H,(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyVURAAWHQQHBMIZ-UHFFFAOYSA-N
MW1080.06 g/mol
LogP11.90
Rot. Bonds14

About 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

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 (PubChem CID 19931489) has the molecular formula C33H14Br4F10O10 and a molecular weight of 1080.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID19931489
Molecular FormulaC33H14Br4F10O10
Molecular Weight1080.06 g/mol
Exact Mass1075.72
IUPAC Name4-[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
SMILESO=C(O)c1ccc(Oc2c(Br)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3cc(Br)c(Oc4ccc(C(=O)O)c(C(=O)O)c4)c(Br)c3)cc2Br)cc1C(=O)O
InChIInChI=1S/C33H14Br4F10O10/c34-19-5-11(6-20(35)23(19)56-13-1-3-15(25(48)49)17(9-13)27(52)53)29(38,39)31(42,43)33(46,47)32(44,45)30(40,41)12-7-21(36)24(22(37)8-12)57-14-2-4-16(26(50)51)18(10-14)28(54)55/h1-10H,(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKeyVURAAWHQQHBMIZ-UHFFFAOYSA-N
XLogP11.90
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.06
LogP ≤ 511.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(Oc2c(Br)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3cc(Br)c(Oc4ccc(C(=O)O)c(C(=O)O)c4)c(Br)c3)cc2Br)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is VURAAWHQQHBMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14Br4F10O10/c34-19-5-11(6-20(35)23(19)56-13-1-3-15(25(48)49)17(9-13)27(52)53)29(38,39)31(42,43)33(46,47)32(44,45)30(40,41)12-7-21(36)24(22(37)8-12)57-14-2-4-16(26(50)51)18(10-14)28(54)55/h1-10H,(H,48,49)(H,50,51)(H,52,53)(H,54,55).
What are the key properties of 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?
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 has a molecular weight of 1080.06 g/mol, XLogP of 11.90, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19931489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).