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1217481-09-8 | 2-Oxazoleacetonitrile, 4-[4-(1,1-dimethylethyl)phenyl]-α-[(4S)-4-[4-(1,1-dimethylethyl)phenyl]-2-oxazolidinylidene]-4,5-dihydro-, (αE,4S)-
CAS No: 1217481-09-8 Catalog No: AG0015PO MDL No:
Product Description
Catalog Number:
AG0015PO
Chemical Name:
2-Oxazoleacetonitrile, 4-[4-(1,1-dimethylethyl)phenyl]-α-[(4S)-4-[4-(1,1-dimethylethyl)phenyl]-2-oxazolidinylidene]-4,5-dihydro-, (αE,4S)-
CAS Number:
1217481-09-8
Molecular Formula:
C28H33N3O2
Molecular Weight:
443.5805
IUPAC Name:
(2Z)-2-[(4S)-4-(4-tert-butylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-2-[(4S)-4-(4-tert-butylphenyl)-1,3-oxazolidin-2-ylidene]acetonitrile
InChI:
InChI=1S/C28H33N3O2/c1-27(2,3)20-11-7-18(8-12-20)23-16-32-25(30-23)22(15-29)26-31-24(17-33-26)19-9-13-21(14-10-19)28(4,5)6/h7-14,23-24,30H,16-17H2,1-6H3/b25-22-/t23-,24-/m1/s1
InChI Key:
MWECWWUUZLQWRQ-IUYIMYKQSA-N
SMILES:
N#C/C(=C/1\OC[C@@H](N1)c1ccc(cc1)C(C)(C)C)/C1=N[C@H](CO1)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
806
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
1
Exact Mass:
443.257g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
443.591g/mol
Monoisotopic Mass:
443.257g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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