(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole

C21H24INO — CID 11750846

IUPAC(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C1=N[C@@H](C(C)(C)C)CO1)(c1ccccc1)c1ccccc1I
InChIInChI=1S/C21H24INO/c1-20(2,3)18-14-24-19(23-18)21(4,15-10-6-5-7-11-15)16-12-8-9-13-17(16)22/h5-13,18H,14H2,1-4H3/t18-,21?/m1/s1
InChIKeyANACIBCIRQWYCN-ITUIMRKVSA-N
MW433.33 g/mol
LogP5.44
Rot. Bonds3

About (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole (PubChem CID 11750846) has the molecular formula C21H24INO and a molecular weight of 433.33 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole
PubChem CID11750846
Molecular FormulaC21H24INO
Molecular Weight433.33 g/mol
Exact Mass433.09
IUPAC Name(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole
SMILESCC(C1=N[C@@H](C(C)(C)C)CO1)(c1ccccc1)c1ccccc1I
InChIInChI=1S/C21H24INO/c1-20(2,3)18-14-24-19(23-18)21(4,15-10-6-5-7-11-15)16-12-8-9-13-17(16)22/h5-13,18H,14H2,1-4H3/t18-,21?/m1/s1
InChIKeyANACIBCIRQWYCN-ITUIMRKVSA-N
XLogP5.44
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.33
LogP ≤ 55.44
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

2-Trityl-4,5-dihydrooxazole
CID 24799664
(Dihydro-3,3-diphenyl-3H-furan-2-ylidene)dimethylammonium bromide
CID 2723589
(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
Ammonium, diisopropyl(2-(2,2-diphenylethoxy)ethyl)methyl-, iodide
CID 59501
Dimethyl (tetrahydro-3,3-diphenyl-2-furylidene) ammonium
CID 2723590
4,4-dimethyl-2-(1-methyl-4H-naphthalen-1-yl)-5H-oxazole
CID 455267
(R(R*,R*))-(+)-2,2'-(isopropylidenebis(4-benzyl-2-oxazoline)
CID 4660577
2,2-Bis[(4S)-4-benzyl-2-oxazolin-2-yl]propane
CID 11125615
(4S,4'S)-2,2'-(Pentane-3,3-diyl)bis(4-phenyl-4,5-dihydrooxazole)
CID 11365135
4,4-dimethyl-2-(2-phenylpropan-2-yl)-5H-1,3-oxazole
CID 86092669
N-(3,3-diphenyl-2(3H)-furanylidene)-N-methylmethanaminium bromide
CID 154487

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole (CID 11750846) is (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole is CC(C1=N[C@@H](C(C)(C)C)CO1)(c1ccccc1)c1ccccc1I.
What is the InChIKey of (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is ANACIBCIRQWYCN-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H24INO/c1-20(2,3)18-14-24-19(23-18)21(4,15-10-6-5-7-11-15)16-12-8-9-13-17(16)22/h5-13,18H,14H2,1-4H3/t18-,21?/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 433.33 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11750846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).