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19854-90-1

19854-90-1 | Benzoic acid, 2-[[(4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)phenylmethyl]amino]-

CAS No: 19854-90-1 Catalog No: AG002BL5 MDL No:

Product Description

Catalog Number:
AG002BL5
Chemical Name:
Benzoic acid, 2-[[(4-butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)phenylmethyl]amino]-
CAS Number:
19854-90-1
Molecular Formula:
C33H31N3O4
Molecular Weight:
533.6169
IUPAC Name:
2-[[(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-phenylmethyl]amino]benzoic acid
InChI:
InChI=1S/C33H31N3O4/c1-2-3-23-33(29(24-15-7-4-8-16-24)34-28-22-14-13-21-27(28)30(37)38)31(39)35(25-17-9-5-10-18-25)36(32(33)40)26-19-11-6-12-20-26/h4-22,29,34H,2-3,23H2,1H3,(H,37,38)
InChI Key:
CDFNCJIBNJMRAU-UHFFFAOYSA-N
SMILES:
CCCCC1(C(c2ccccc2)Nc2ccccc2C(=O)O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1

Properties

Complexity:
839  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
533.231g/mol
Formal Charge:
0
Heavy Atom Count:
40  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
533.628g/mol
Monoisotopic Mass:
533.231g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
90A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6  

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