(4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane

C21H21F3O2 — CID 139242335

IUPAC(4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane
SMILESCC(C)(C)C1OC(c2ccccc2)(C(F)(F)F)O/C1=C\c1ccccc1
InChIInChI=1S/C21H21F3O2/c1-19(2,3)18-17(14-15-10-6-4-7-11-15)25-20(26-18,21(22,23)24)16-12-8-5-9-13-16/h4-14,18H,1-3H3/b17-14-
InChIKeyLLNMKQSQNNAJNZ-VKAVYKQESA-N
MW362.39 g/mol
LogP5.90
Rot. Bonds2

About (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane

(4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane (PubChem CID 139242335) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane
PubChem CID139242335
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name(4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane
SMILESCC(C)(C)C1OC(c2ccccc2)(C(F)(F)F)O/C1=C\c1ccccc1
InChIInChI=1S/C21H21F3O2/c1-19(2,3)18-17(14-15-10-6-4-7-11-15)25-20(26-18,21(22,23)24)16-12-8-5-9-13-16/h4-14,18H,1-3H3/b17-14-
InChIKeyLLNMKQSQNNAJNZ-VKAVYKQESA-N
XLogP5.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Dioxolane, 2-methyl-4-phenyl-
CID 118119
Sdz 51641
CID 146329
2-Methyl-2-phenyl-1,3-dioxolane
CID 138006
2,5-Dimethoxy-2,5-diphenyl-1,4-dioxane
CID 5059104
1,4-Dioxaspiro[4.5]decane, 2-phenyl-
CID 97830
2-Methyl-2-[4-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]ditellanyl]phenyl]-1,3-dioxolane
CID 13068972
2-Methyl-2-[3-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]ditellanyl]phenyl]-1,3-dioxolane
CID 155538832
2-Methyl-2-[2-[[2-(2-methyl-1,3-dioxolan-2-yl)phenyl]ditellanyl]phenyl]-1,3-dioxolane
CID 23162638
2,2-Dimethyl-4-((phenylmethoxy)methyl)-1,3-dioxolane
CID 85795
2,2-Diphenyldioxolane
CID 283230
2,2-Dimethyl-4-phenyl-1,3-dioxolane
CID 537869
1,3-Dioxolane, 2,2,4-trimethyl-5-(phenylmethoxy)methyl-, cis-
CID 561179

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane (CID 139242335) is (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane is CC(C)(C)C1OC(c2ccccc2)(C(F)(F)F)O/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
The InChIKey is LLNMKQSQNNAJNZ-VKAVYKQESA-N. The full InChI is InChI=1S/C21H21F3O2/c1-19(2,3)18-17(14-15-10-6-4-7-11-15)25-20(26-18,21(22,23)24)16-12-8-5-9-13-16/h4-14,18H,1-3H3/b17-14-.
What are the key properties of (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
(4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane has a molecular weight of 362.39 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-5-tert-butyl-2-phenyl-2-(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 139242335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).