2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid

C19H15F3O5 — CID 71457139

IUPAC2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
SMILESO=C(C[C@H](c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m1/s1
InChIKeyMLJPLHGJBUWCBA-CQSZACIVSA-N
MW380.32 g/mol
LogP3.85
Rot. Bonds7

About 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid

2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid (PubChem CID 71457139) has the molecular formula C19H15F3O5 and a molecular weight of 380.32 g/mol. Its IUPAC name is 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
PubChem CID71457139
Molecular FormulaC19H15F3O5
Molecular Weight380.32 g/mol
Exact Mass380.09
IUPAC Name2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid
SMILESO=C(C[C@H](c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m1/s1
InChIKeyMLJPLHGJBUWCBA-CQSZACIVSA-N
XLogP3.85
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
The IUPAC name of 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid (CID 71457139) is 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid.
What is the SMILES notation for 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
The canonical SMILES for 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid is O=C(C[C@H](c1ccccc1)C(C(=O)O)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
The InChIKey is MLJPLHGJBUWCBA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)/t14-/m1/s1.
What are the key properties of 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid?
2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid has a molecular weight of 380.32 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-oxo-1-phenyl-3-[4-(trifluoromethyl)phenyl]propyl]propanedioic acid is sourced from PubChem (CID 71457139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).