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84803-48-5 | 4-BUTYL-4-(HYDROXYMETHYL)-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE
CAS No: 84803-48-5 Catalog No: AG004XF6 MDL No:
Product Description
Catalog Number:
AG004XF6
Chemical Name:
4-BUTYL-4-(HYDROXYMETHYL)-1-(4-HYDROXYPHENYL)-2-PHENYLPYRAZOLIDINE-3,5-DIONE
CAS Number:
84803-48-5
Molecular Formula:
C20H22N2O4
Molecular Weight:
354.3997
IUPAC Name:
4-butyl-4-(hydroxymethyl)-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione
InChI:
InChI=1S/C20H22N2O4/c1-2-3-13-20(14-23)18(25)21(15-7-5-4-6-8-15)22(19(20)26)16-9-11-17(24)12-10-16/h4-12,23-24H,2-3,13-14H2,1H3
InChI Key:
BZLRLKIDKINDQD-UHFFFAOYSA-N
SMILES:
CCCCC1(CO)C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1
EC Number:
284-174-5
Properties
Complexity:
512
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.158g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
354.406g/mol
Monoisotopic Mass:
354.158g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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