[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate

C21H16F6O6 — CID 91752064

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F6O6/c1-11(28)32-17-5-3-14(4-6-17)18(33-12(2)29)19(30)31-10-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h3-9,18H,10H2,1-2H3
InChIKeyPDAVPCWROSEPFW-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.00
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate (PubChem CID 91752064) has the molecular formula C21H16F6O6 and a molecular weight of 478.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate
PubChem CID91752064
Molecular FormulaC21H16F6O6
Molecular Weight478.34 g/mol
Exact Mass478.09
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H16F6O6/c1-11(28)32-17-5-3-14(4-6-17)18(33-12(2)29)19(30)31-10-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h3-9,18H,10H2,1-2H3
InChIKeyPDAVPCWROSEPFW-UHFFFAOYSA-N
XLogP5.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate (CID 91752064) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate is CC(=O)Oc1ccc(C(OC(C)=O)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate?
The InChIKey is PDAVPCWROSEPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6O6/c1-11(28)32-17-5-3-14(4-6-17)18(33-12(2)29)19(30)31-10-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h3-9,18H,10H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate has a molecular weight of 478.34 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate is sourced from PubChem (CID 91752064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).