3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane

C25H22F9IO — CID 57407695

IUPAC3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1C(I)=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22F9IO/c26-22(27,23(28,29)24(30,31)25(32,33)34)13-19-14-36-15-20(19)21(35)18(11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,19-20H,11-15H2
InChIKeyDGHVGEIFNLVKLH-UHFFFAOYSA-N
MW636.34 g/mol
LogP8.28
Rot. Bonds9

About 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane

3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane (PubChem CID 57407695) has the molecular formula C25H22F9IO and a molecular weight of 636.34 g/mol. Its IUPAC name is 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane.

Molecular Properties

Compound Name3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane
PubChem CID57407695
Molecular FormulaC25H22F9IO
Molecular Weight636.34 g/mol
Exact Mass636.06
IUPAC Name3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1C(I)=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H22F9IO/c26-22(27,23(28,29)24(30,31)25(32,33)34)13-19-14-36-15-20(19)21(35)18(11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,19-20H,11-15H2
InChIKeyDGHVGEIFNLVKLH-UHFFFAOYSA-N
XLogP8.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.34
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-3,4-diphenylfuran
CID 296785
3,4-Diphenyltetrahydrofuran, cis-
CID 44403754
3-[4-(Trifluoromethyl)phenyl]oxolane
CID 89525015
(2S)-2beta-Methyl-2-(trifluoromethyl)-4alpha-phenyl-5-benzylidenetetrahydrofuran
CID 132534251
(5S)-2,2-dimethyl-5-[(S)-phenyl-[4-(trifluoromethyl)phenyl]methyl]oxolane
CID 134942851
(2R)-2-[3,3-difluoro-2-(4-phenylphenyl)prop-2-enyl]oxolane
CID 162402006
4-[3,3-Difluoro-2-(4-phenylphenyl)prop-2-enyl]oxane
CID 162406127
4-(3,3-Difluoro-2-phenylpropyl)oxane
CID 166439661
(3R)-3-[4-(trifluoromethyl)phenyl]oxolane
CID 166447213
3-[3,3-Difluoro-2-(4-phenylphenyl)propyl]oxolane
CID 176437810
Methylphenylethyl ether
CID 21831737
Vinylphenylpropyl-ether
CID 57107479

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane?
The IUPAC name of 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane (CID 57407695) is 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane.
What is the SMILES notation for 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane?
The canonical SMILES for 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1COCC1C(I)=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane?
The InChIKey is DGHVGEIFNLVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F9IO/c26-22(27,23(28,29)24(30,31)25(32,33)34)13-19-14-36-15-20(19)21(35)18(11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,19-20H,11-15H2.
What are the key properties of 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane?
3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane has a molecular weight of 636.34 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1-iodo-3-phenylprop-1-enyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)oxolane is sourced from PubChem (CID 57407695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).