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88351-58-0 | 5(4H)-Oxazolone, 2-(4-methoxyphenyl)-4-(1-pyrenylmethylene)-
CAS No: 88351-58-0 Catalog No: AG0045DU MDL No:
Product Description
Catalog Number:
AG0045DU
Chemical Name:
5(4H)-Oxazolone, 2-(4-methoxyphenyl)-4-(1-pyrenylmethylene)-
CAS Number:
88351-58-0
Molecular Formula:
C27H17NO3
Molecular Weight:
403.4288
IUPAC Name:
2-(4-methoxyphenyl)-4-(pyren-1-ylmethylidene)-1,3-oxazol-5-one
InChI:
InChI=1S/C27H17NO3/c1-30-21-12-9-19(10-13-21)26-28-23(27(29)31-26)15-20-8-7-18-6-5-16-3-2-4-17-11-14-22(20)25(18)24(16)17/h2-15H,1H3
InChI Key:
CJJUPHQDUXENQN-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1=NC(=Cc2ccc3c4c2ccc2c4c(cc3)ccc2)C(=O)O1
Properties
Complexity:
764
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.121g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
403.437g/mol
Monoisotopic Mass:
403.121g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.6
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