4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid

C35H26F6O10 — CID 19931475

IUPAC4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid
SMILESCc1cc(C(c2cc(C)c(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1Oc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C35H26F6O10/c1-15-9-19(10-16(2)27(15)50-21-5-7-23(29(42)43)25(13-21)31(46)47)33(34(36,37)38,35(39,40)41)20-11-17(3)28(18(4)12-20)51-22-6-8-24(30(44)45)26(14-22)32(48)49/h5-14H,1-4H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyYJWQMVHBRWOSAB-UHFFFAOYSA-N
MW720.57 g/mol
LogP8.71
Rot. Bonds10

About 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid

4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid (PubChem CID 19931475) has the molecular formula C35H26F6O10 and a molecular weight of 720.57 g/mol. Its IUPAC name is 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid
PubChem CID19931475
Molecular FormulaC35H26F6O10
Molecular Weight720.57 g/mol
Exact Mass720.14
IUPAC Name4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid
SMILESCc1cc(C(c2cc(C)c(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1Oc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C35H26F6O10/c1-15-9-19(10-16(2)27(15)50-21-5-7-23(29(42)43)25(13-21)31(46)47)33(34(36,37)38,35(39,40)41)20-11-17(3)28(18(4)12-20)51-22-6-8-24(30(44)45)26(14-22)32(48)49/h5-14H,1-4H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyYJWQMVHBRWOSAB-UHFFFAOYSA-N
XLogP8.71
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.57
LogP ≤ 58.71
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)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid?
The IUPAC name of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid (CID 19931475) is 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid?
The canonical SMILES for 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid is Cc1cc(C(c2cc(C)c(Oc3ccc(C(=O)O)c(C(=O)O)c3)c(C)c2)(C(F)(F)F)C(F)(F)F)cc(C)c1Oc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid?
The InChIKey is YJWQMVHBRWOSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F6O10/c1-15-9-19(10-16(2)27(15)50-21-5-7-23(29(42)43)25(13-21)31(46)47)33(34(36,37)38,35(39,40)41)20-11-17(3)28(18(4)12-20)51-22-6-8-24(30(44)45)26(14-22)32(48)49/h5-14H,1-4H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid?
4-[4-[2-[4-(3,4-dicarboxyphenoxy)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid has a molecular weight of 720.57 g/mol, XLogP of 8.71, 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)-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylphenoxy]phthalic acid is sourced from PubChem (CID 19931475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).