4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid

C32H18F8O10 — CID 19782918

IUPAC4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C32H18F8O10/c33-30(34,32(38,39)40)29(31(35,36)37,15-1-5-17(6-2-15)49-19-9-11-21(25(41)42)23(13-19)27(45)46)16-3-7-18(8-4-16)50-20-10-12-22(26(43)44)24(14-20)28(47)48/h1-14H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyUJHZGPKBTITSSP-UHFFFAOYSA-N
MW714.47 g/mol
LogP8.11
Rot. Bonds11

About 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid

4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid (PubChem CID 19782918) has the molecular formula C32H18F8O10 and a molecular weight of 714.47 g/mol. Its IUPAC name is 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid
PubChem CID19782918
Molecular FormulaC32H18F8O10
Molecular Weight714.47 g/mol
Exact Mass714.08
IUPAC Name4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1C(=O)O
InChIInChI=1S/C32H18F8O10/c33-30(34,32(38,39)40)29(31(35,36)37,15-1-5-17(6-2-15)49-19-9-11-21(25(41)42)23(13-19)27(45)46)16-3-7-18(8-4-16)50-20-10-12-22(26(43)44)24(14-20)28(47)48/h1-14H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyUJHZGPKBTITSSP-UHFFFAOYSA-N
XLogP8.11
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.47
LogP ≤ 58.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid (CID 19782918) is 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1C(=O)O.
What is the InChIKey of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid?
The InChIKey is UJHZGPKBTITSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F8O10/c33-30(34,32(38,39)40)29(31(35,36)37,15-1-5-17(6-2-15)49-19-9-11-21(25(41)42)23(13-19)27(45)46)16-3-7-18(8-4-16)50-20-10-12-22(26(43)44)24(14-20)28(47)48/h1-14H,(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid?
4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid has a molecular weight of 714.47 g/mol, XLogP of 8.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]phthalic acid is sourced from PubChem (CID 19782918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).