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

C31H18F6O10 — CID 22023775

IUPAC4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-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)F)cc2)cc1C(=O)O
InChIInChI=1S/C31H18F6O10/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)46-19-9-11-21(25(38)39)23(13-19)27(42)43)16-3-7-18(8-4-16)47-20-10-12-22(26(40)41)24(14-20)28(44)45/h1-14H,(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyIOUVQFAYPGDXFG-UHFFFAOYSA-N
MW664.46 g/mol
LogP7.47
Rot. Bonds10

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

4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid (PubChem CID 22023775) has the molecular formula C31H18F6O10 and a molecular weight of 664.46 g/mol. Its IUPAC name is 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid
PubChem CID22023775
Molecular FormulaC31H18F6O10
Molecular Weight664.46 g/mol
Exact Mass664.08
IUPAC Name4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-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)F)cc2)cc1C(=O)O
InChIInChI=1S/C31H18F6O10/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)46-19-9-11-21(25(38)39)23(13-19)27(42)43)16-3-7-18(8-4-16)47-20-10-12-22(26(40)41)24(14-20)28(44)45/h1-14H,(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyIOUVQFAYPGDXFG-UHFFFAOYSA-N
XLogP7.47
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.46
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid (CID 22023775) is 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-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)F)cc2)cc1C(=O)O.
What is the InChIKey of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid?
The InChIKey is IOUVQFAYPGDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6O10/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)46-19-9-11-21(25(38)39)23(13-19)27(42)43)16-3-7-18(8-4-16)47-20-10-12-22(26(40)41)24(14-20)28(44)45/h1-14H,(H,38,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid?
4-[4-[2-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid has a molecular weight of 664.46 g/mol, XLogP of 7.47, 10 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]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phthalic acid is sourced from PubChem (CID 22023775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).