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649774-32-3 | Benzoic acid, 3-[3-[4-(1,1-dimethylethyl)phenoxy]-2-oxo-1-pyrrolidinyl]-
CAS No: 649774-32-3 Catalog No: AG00H6PJ MDL No:
Product Description
Catalog Number:
AG00H6PJ
Chemical Name:
Benzoic acid, 3-[3-[4-(1,1-dimethylethyl)phenoxy]-2-oxo-1-pyrrolidinyl]-
CAS Number:
649774-32-3
Molecular Formula:
C21H23NO4
Molecular Weight:
353.4116
IUPAC Name:
3-[3-(4-tert-butylphenoxy)-2-oxopyrrolidin-1-yl]benzoic acid
InChI:
InChI=1S/C21H23NO4/c1-21(2,3)15-7-9-17(10-8-15)26-18-11-12-22(19(18)23)16-6-4-5-14(13-16)20(24)25/h4-10,13,18H,11-12H2,1-3H3,(H,24,25)
InChI Key:
KXVHJZFBHHNPJJ-UHFFFAOYSA-N
SMILES:
O=C1C(CCN1c1cccc(c1)C(=O)O)Oc1ccc(cc1)C(C)(C)C
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.163g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
353.418g/mol
Monoisotopic Mass:
353.163g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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