(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate

C25H18F6O4 — CID 89258515

IUPAC(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate
SMILESO=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H18F6O4/c26-24(27,28)20-10-6-18(7-11-20)23(34,19-8-12-21(13-9-19)25(29,30)31)22(33)35-15-17(14-32)16-4-2-1-3-5-16/h1-14,32,34H,15H2
InChIKeyFUQOGDNHOHRMEQ-UHFFFAOYSA-N
MW496.40 g/mol
LogP6.10
Rot. Bonds6

About (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate

(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate (PubChem CID 89258515) has the molecular formula C25H18F6O4 and a molecular weight of 496.40 g/mol. Its IUPAC name is (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate
PubChem CID89258515
Molecular FormulaC25H18F6O4
Molecular Weight496.40 g/mol
Exact Mass496.11
IUPAC Name(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate
SMILESO=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H18F6O4/c26-24(27,28)20-10-6-18(7-11-20)23(34,19-8-12-21(13-9-19)25(29,30)31)22(33)35-15-17(14-32)16-4-2-1-3-5-16/h1-14,32,34H,15H2
InChIKeyFUQOGDNHOHRMEQ-UHFFFAOYSA-N
XLogP6.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate (CID 89258515) is (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate is O=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is FUQOGDNHOHRMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6O4/c26-24(27,28)20-10-6-18(7-11-20)23(34,19-8-12-21(13-9-19)25(29,30)31)22(33)35-15-17(14-32)16-4-2-1-3-5-16/h1-14,32,34H,15H2.
What are the key properties of (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate?
(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 496.40 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 89258515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).