4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid

C24H15F3O8 — CID 14513217

IUPAC4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid
SMILESO=C(O)c1ccc(C(c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C24H15F3O8/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15(19(28)29)17(10-13)21(32)33)14-7-9-16(20(30)31)18(11-14)22(34)35/h1-11H,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyPTWQVOITXCIGEB-UHFFFAOYSA-N
MW488.37 g/mol
LogP4.38
Rot. Bonds7

About 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid

4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid (PubChem CID 14513217) has the molecular formula C24H15F3O8 and a molecular weight of 488.37 g/mol. Its IUPAC name is 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid.

Molecular Properties

Compound Name4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid
PubChem CID14513217
Molecular FormulaC24H15F3O8
Molecular Weight488.37 g/mol
Exact Mass488.07
IUPAC Name4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid
SMILESO=C(O)c1ccc(C(c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C24H15F3O8/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15(19(28)29)17(10-13)21(32)33)14-7-9-16(20(30)31)18(11-14)22(34)35/h1-11H,(H,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyPTWQVOITXCIGEB-UHFFFAOYSA-N
XLogP4.38
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid?
The IUPAC name of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid (CID 14513217) is 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid.
What is the SMILES notation for 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid?
The canonical SMILES for 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid is O=C(O)c1ccc(C(c2ccccc2)(c2ccc(C(=O)O)c(C(=O)O)c2)C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid?
The InChIKey is PTWQVOITXCIGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3O8/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15(19(28)29)17(10-13)21(32)33)14-7-9-16(20(30)31)18(11-14)22(34)35/h1-11H,(H,28,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid?
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid has a molecular weight of 488.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-phenylethyl]phthalic acid is sourced from PubChem (CID 14513217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).