4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid

C34H18F12O10 — CID 19931473

IUPAC4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C34H18F12O10/c35-29(36,15-1-5-17(6-2-15)55-19-9-11-21(25(47)48)23(13-19)27(51)52)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)16-3-7-18(8-4-16)56-20-10-12-22(26(49)50)24(14-20)28(53)54/h1-14H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyQNHMAOHOFQRZGW-UHFFFAOYSA-N
MW814.48 g/mol
LogP9.49
Rot. Bonds15

About 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid

4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid (PubChem CID 19931473) has the molecular formula C34H18F12O10 and a molecular weight of 814.48 g/mol. Its IUPAC name is 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid
PubChem CID19931473
Molecular FormulaC34H18F12O10
Molecular Weight814.48 g/mol
Exact Mass814.07
IUPAC Name4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C34H18F12O10/c35-29(36,15-1-5-17(6-2-15)55-19-9-11-21(25(47)48)23(13-19)27(51)52)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)16-3-7-18(8-4-16)56-20-10-12-22(26(49)50)24(14-20)28(53)54/h1-14H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyQNHMAOHOFQRZGW-UHFFFAOYSA-N
XLogP9.49
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.48
LogP ≤ 59.49
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-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid (CID 19931473) is 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c3ccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid?
The InChIKey is QNHMAOHOFQRZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18F12O10/c35-29(36,15-1-5-17(6-2-15)55-19-9-11-21(25(47)48)23(13-19)27(51)52)31(39,40)33(43,44)34(45,46)32(41,42)30(37,38)16-3-7-18(8-4-16)56-20-10-12-22(26(49)50)24(14-20)28(53)54/h1-14H,(H,47,48)(H,49,50)(H,51,52)(H,53,54).
What are the key properties of 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid?
4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid has a molecular weight of 814.48 g/mol, XLogP of 9.49, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-(3,4-dicarboxyphenoxy)phenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl]phenoxy]phthalic acid is sourced from PubChem (CID 19931473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).