[4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate

C23H17F3O4 — CID 54582052

IUPAC[4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(-c2ccc(C(F)(F)F)cc2)c(OC(C)=O)cc1-c1ccccc1
InChIInChI=1S/C23H17F3O4/c1-14(27)29-21-13-20(17-8-10-18(11-9-17)23(24,25)26)22(30-15(2)28)12-19(21)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyOOIJDWCZNLQEOD-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.89
Rot. Bonds4

About [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate

[4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate (PubChem CID 54582052) has the molecular formula C23H17F3O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate
PubChem CID54582052
Molecular FormulaC23H17F3O4
Molecular Weight414.38 g/mol
Exact Mass414.11
IUPAC Name[4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cc(-c2ccc(C(F)(F)F)cc2)c(OC(C)=O)cc1-c1ccccc1
InChIInChI=1S/C23H17F3O4/c1-14(27)29-21-13-20(17-8-10-18(11-9-17)23(24,25)26)22(30-15(2)28)12-19(21)16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyOOIJDWCZNLQEOD-UHFFFAOYSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate?
The IUPAC name of [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate (CID 54582052) is [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate?
The canonical SMILES for [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate is CC(=O)Oc1cc(-c2ccc(C(F)(F)F)cc2)c(OC(C)=O)cc1-c1ccccc1.
What is the InChIKey of [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate?
The InChIKey is OOIJDWCZNLQEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O4/c1-14(27)29-21-13-20(17-8-10-18(11-9-17)23(24,25)26)22(30-15(2)28)12-19(21)16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate?
[4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate has a molecular weight of 414.38 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-2-phenyl-5-[4-(trifluoromethyl)phenyl]phenyl] acetate is sourced from PubChem (CID 54582052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).