[4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate

C30H15F9O6 — CID 54099445

IUPAC[4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(-c2cc(-c3ccc(OC(=O)C(F)(F)F)cc3)cc(-c3ccc(OC(=O)C(F)(F)F)cc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C30H15F9O6/c31-28(32,33)25(40)43-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)44-26(41)29(34,35)36)15-21(14-19)18-5-11-24(12-6-18)45-27(42)30(37,38)39/h1-15H
InChIKeyMZNBOZIDDWLPJE-UHFFFAOYSA-N
MW642.43 g/mol
LogP8.09
Rot. Bonds6

About [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate

[4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 54099445) has the molecular formula C30H15F9O6 and a molecular weight of 642.43 g/mol. Its IUPAC name is [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID54099445
Molecular FormulaC30H15F9O6
Molecular Weight642.43 g/mol
Exact Mass642.07
IUPAC Name[4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(-c2cc(-c3ccc(OC(=O)C(F)(F)F)cc3)cc(-c3ccc(OC(=O)C(F)(F)F)cc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C30H15F9O6/c31-28(32,33)25(40)43-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)44-26(41)29(34,35)36)15-21(14-19)18-5-11-24(12-6-18)45-27(42)30(37,38)39/h1-15H
InChIKeyMZNBOZIDDWLPJE-UHFFFAOYSA-N
XLogP8.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.43
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 2898
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CID 346066
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CID 45269978
6-Phenylcoumarin
CID 14001634
2-[4-[[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]methoxy]-2-methylphenoxy]acetic acid
CID 44411558
3-Phenyl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68674201
4,4'-Diacetoxybiphenyl
CID 604281

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate (CID 54099445) is [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(-c2cc(-c3ccc(OC(=O)C(F)(F)F)cc3)cc(-c3ccc(OC(=O)C(F)(F)F)cc3)c2)cc1)C(F)(F)F.
What is the InChIKey of [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is MZNBOZIDDWLPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15F9O6/c31-28(32,33)25(40)43-22-7-1-16(2-8-22)19-13-20(17-3-9-23(10-4-17)44-26(41)29(34,35)36)15-21(14-19)18-5-11-24(12-6-18)45-27(42)30(37,38)39/h1-15H.
What are the key properties of [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate?
[4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 642.43 g/mol, XLogP of 8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54099445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).