(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate

C26H22F4O5 — CID 59036588

IUPAC(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
SMILESCCOCC(OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1F)C(F)(F)F
InChIInChI=1S/C26H22F4O5/c1-3-33-15-23(26(28,29)30)35-25(32)21-13-12-20(14-22(21)27)34-24(31)19-10-8-18(9-11-19)17-6-4-16(2)5-7-17/h4-14,23H,3,15H2,1-2H3
InChIKeyQVFOMFMNEABYEA-UHFFFAOYSA-N
MW490.45 g/mol
LogP6.14
Rot. Bonds8

About (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate

(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate (PubChem CID 59036588) has the molecular formula C26H22F4O5 and a molecular weight of 490.45 g/mol. Its IUPAC name is (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
PubChem CID59036588
Molecular FormulaC26H22F4O5
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC Name(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
SMILESCCOCC(OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1F)C(F)(F)F
InChIInChI=1S/C26H22F4O5/c1-3-33-15-23(26(28,29)30)35-25(32)21-13-12-20(14-22(21)27)34-24(31)19-10-8-18(9-11-19)17-6-4-16(2)5-7-17/h4-14,23H,3,15H2,1-2H3
InChIKeyQVFOMFMNEABYEA-UHFFFAOYSA-N
XLogP6.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54299052
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
CID 67815489
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[2-(4-hydroxybenzoyl)oxybenzoyl]oxybenzoate
CID 150102775

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The IUPAC name of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate (CID 59036588) is (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The canonical SMILES for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate is CCOCC(OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(C)cc3)cc2)cc1F)C(F)(F)F.
What is the InChIKey of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
The InChIKey is QVFOMFMNEABYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O5/c1-3-33-15-23(26(28,29)30)35-25(32)21-13-12-20(14-22(21)27)34-24(31)19-10-8-18(9-11-19)17-6-4-16(2)5-7-17/h4-14,23H,3,15H2,1-2H3.
What are the key properties of (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate?
(3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate has a molecular weight of 490.45 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-1,1,1-trifluoropropan-2-yl) 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 59036588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).