phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate

C24H21F3O4 — CID 177111512

IUPACphenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
SMILESCCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C24H21F3O4/c1-3-23(2,18-10-6-4-7-11-18)30-21-16-17(14-15-20(21)31-24(25,26)27)22(28)29-19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyKDDOWCVMMBGYSZ-UHFFFAOYSA-N
MW430.42 g/mol
LogP6.51
Rot. Bonds7

About phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate

phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate (PubChem CID 177111512) has the molecular formula C24H21F3O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
PubChem CID177111512
Molecular FormulaC24H21F3O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Namephenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
SMILESCCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C24H21F3O4/c1-3-23(2,18-10-6-4-7-11-18)30-21-16-17(14-15-20(21)31-24(25,26)27)22(28)29-19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyKDDOWCVMMBGYSZ-UHFFFAOYSA-N
XLogP6.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
CID 177111606
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
phenyl 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-(trifluoromethoxy)benzoate
CID 177112008
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
naphthalen-1-yl 3-(2-methyl-4-phenylbut-3-yn-2-yl)oxy-4-(trifluoromethoxy)benzoate
CID 177112056
phenyl 4-tert-butylbenzoate
CID 733785
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
phenyl 5-oxo-2-[3-(2-phenylpropan-2-yloxy)-4-(trifluoromethoxy)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177111162
3-propoxy-4-(trifluoromethoxy)benzoic acid
CID 170682125
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
phenyl 3-[(4-prop-1-en-2-yl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-4-(trifluoromethoxy)benzoate
CID 177111269

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate (CID 177111512) is phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate is CCC(C)(Oc1cc(C(=O)Oc2ccccc2)ccc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
The InChIKey is KDDOWCVMMBGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O4/c1-3-23(2,18-10-6-4-7-11-18)30-21-16-17(14-15-20(21)31-24(25,26)27)22(28)29-19-12-8-5-9-13-19/h4-16H,3H2,1-2H3.
What are the key properties of phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate?
phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate has a molecular weight of 430.42 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177111512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).