2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole

C18H26INO — CID 135059267

IUPAC2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCC(CC)(CCC1=NC(C)(C)CO1)c1ccccc1I
InChIInChI=1S/C18H26INO/c1-5-18(6-2,14-9-7-8-10-15(14)19)12-11-16-20-17(3,4)13-21-16/h7-10H,5-6,11-13H2,1-4H3
InChIKeyOCBINLRMLBILLI-UHFFFAOYSA-N
MW399.32 g/mol
LogP5.34
Rot. Bonds6

About 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole

2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135059267) has the molecular formula C18H26INO and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135059267
Molecular FormulaC18H26INO
Molecular Weight399.32 g/mol
Exact Mass399.11
IUPAC Name2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCCC(CC)(CCC1=NC(C)(C)CO1)c1ccccc1I
InChIInChI=1S/C18H26INO/c1-5-18(6-2,14-9-7-8-10-15(14)19)12-11-16-20-17(3,4)13-21-16/h7-10H,5-6,11-13H2,1-4H3
InChIKeyOCBINLRMLBILLI-UHFFFAOYSA-N
XLogP5.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethyl-2-phenylmethyl-2-oxazoline
CID 98710
4,4-dimethyl-2-(1-methyl-4H-naphthalen-1-yl)-5H-oxazole
CID 455267
4,4-Dimethyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 293675
(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole
CID 11750846
4,4-dimethyl-2-(2-phenylpropan-2-yl)-5H-1,3-oxazole
CID 86092669
4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole
CID 143349374
2-[(4,5-ditert-butyl-2-fluorophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 160292016
(4S)-4-tert-butyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 12025113
(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole
CID 11426795
4,4-dimethyl-2-(1-phenylcyclopentyl)-5H-1,3-oxazole
CID 11543264
4,4-dimethyl-2-[1-(2-methylphenyl)cyclopentyl]-5H-1,3-oxazole
CID 11586942
4,4-Dimethyl-2-(1-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 71405550

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135059267) is 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole is CCC(CC)(CCC1=NC(C)(C)CO1)c1ccccc1I.
What is the InChIKey of 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is OCBINLRMLBILLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26INO/c1-5-18(6-2,14-9-7-8-10-15(14)19)12-11-16-20-17(3,4)13-21-16/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 399.32 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-3-(2-iodophenyl)pentyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135059267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).