4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid

C30H18F8O6 — CID 22908500

IUPAC4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H18F8O6/c31-28(32,30(36,37)38)27(29(33,34)35,19-5-13-23(14-6-19)43-21-9-1-17(2-10-21)25(39)40)20-7-15-24(16-8-20)44-22-11-3-18(4-12-22)26(41)42/h1-16H,(H,39,40)(H,41,42)
InChIKeyYZXYYBYQLGCDSN-UHFFFAOYSA-N
MW626.45 g/mol
LogP8.71
Rot. Bonds9

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

4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid (PubChem CID 22908500) has the molecular formula C30H18F8O6 and a molecular weight of 626.45 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
PubChem CID22908500
Molecular FormulaC30H18F8O6
Molecular Weight626.45 g/mol
Exact Mass626.10
IUPAC Name4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H18F8O6/c31-28(32,30(36,37)38)27(29(33,34)35,19-5-13-23(14-6-19)43-21-9-1-17(2-10-21)25(39)40)20-7-15-24(16-8-20)44-22-11-3-18(4-12-22)26(41)42/h1-16H,(H,39,40)(H,41,42)
InChIKeyYZXYYBYQLGCDSN-UHFFFAOYSA-N
XLogP8.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.45
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
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
1-[4-[4-[1-[4-(4-acetylphenoxy)phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]phenyl]ethanone
CID 56999322
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
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-(4-acetylphenoxy)benzoic acid
CID 60723234
[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 58795328
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157198968
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid (CID 22908500) is 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)O)cc4)cc3)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid?
The InChIKey is YZXYYBYQLGCDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F8O6/c31-28(32,30(36,37)38)27(29(33,34)35,19-5-13-23(14-6-19)43-21-9-1-17(2-10-21)25(39)40)20-7-15-24(16-8-20)44-22-11-3-18(4-12-22)26(41)42/h1-16H,(H,39,40)(H,41,42).
What are the key properties of 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid?
4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid has a molecular weight of 626.45 g/mol, XLogP of 8.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-carboxyphenoxy)phenyl]-1,1,1,3,3,4,4,4-octafluorobutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 22908500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).