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

C27H25F3O2 — CID 139242337

IUPAC(4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane
SMILESCC(C)(C)c1ccc(C2(C(F)(F)F)O/C(=C\c3ccccc3)C(c3ccccc3)O2)cc1
InChIInChI=1S/C27H25F3O2/c1-25(2,3)21-14-16-22(17-15-21)26(27(28,29)30)31-23(18-19-10-6-4-7-11-19)24(32-26)20-12-8-5-9-13-20/h4-18,24H,1-3H3/b23-18-
InChIKeyYQPKFEXECOAUBX-NKFKGCMQSA-N
MW438.49 g/mol
LogP7.53
Rot. Bonds3

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

(4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane (PubChem CID 139242337) has the molecular formula C27H25F3O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane
PubChem CID139242337
Molecular FormulaC27H25F3O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name(4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane
SMILESCC(C)(C)c1ccc(C2(C(F)(F)F)O/C(=C\c3ccccc3)C(c3ccccc3)O2)cc1
InChIInChI=1S/C27H25F3O2/c1-25(2,3)21-14-16-22(17-15-21)26(27(28,29)30)31-23(18-19-10-6-4-7-11-19)24(32-26)20-12-8-5-9-13-20/h4-18,24H,1-3H3/b23-18-
InChIKeyYQPKFEXECOAUBX-NKFKGCMQSA-N
XLogP7.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane with MolForge

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Related Compounds

1,3-Dioxolane, 2,4-dimethyl-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-
CID 3034278
Sdz 51641
CID 146329
3-[4-[3-(Trifluoromethyl)phenyl]phenyl]-1,4-dioxaspiro[4.5]deca-6,9-dien-8-one
CID 72206181
2,2-Bis(4-methylphenyl)-1,3-dioxolane
CID 53996432
8-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-8-phenyl-1,4-dioxaspiro[4.5]decane
CID 10183920
(8R,9R)-9-(4-methylphenyl)-8-[1-(4-methylphenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
CID 71527113
(3R,4R)-4-(4-methylphenyl)-3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecane
CID 71527233
cis-2,2-Dimethyl-4,5-diphenyl-1,3-dioxolane
CID 15262695
2-[1,1'-Biphenyl]-4-yl-2-vinyl-1,3-dioxolane
CID 383347
(2S,5S)-2-methyl-2-phenyl-5-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]oxolane
CID 45277706
2-[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]naphthalene
CID 56837743
1-[4-(Trifluoromethyl)phenyl]-1-(benzyloxy)-3-phenylpropane
CID 77986429

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane (CID 139242337) is (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane is CC(C)(C)c1ccc(C2(C(F)(F)F)O/C(=C\c3ccccc3)C(c3ccccc3)O2)cc1.
What is the InChIKey of (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
The InChIKey is YQPKFEXECOAUBX-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H25F3O2/c1-25(2,3)21-14-16-22(17-15-21)26(27(28,29)30)31-23(18-19-10-6-4-7-11-19)24(32-26)20-12-8-5-9-13-20/h4-18,24H,1-3H3/b23-18-.
What are the key properties of (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane?
(4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane has a molecular weight of 438.49 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-(4-tert-butylphenyl)-5-phenyl-2-(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 139242337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).