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101646-12-2 | Benzoic acid, 2,2'-[[1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl]diimino]bis-, bis(1,1-dimethylethyl) ester (9CI)
CAS No: 101646-12-2 Catalog No: AG00051K MDL No:
Product Description
Catalog Number:
AG00051K
Chemical Name:
Benzoic acid, 2,2'-[[1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl]diimino]bis-, bis(1,1-dimethylethyl) ester (9CI)
CAS Number:
101646-12-2
Molecular Formula:
C32H34N2O6
Molecular Weight:
542.6222
IUPAC Name:
tert-butyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoyl]-3-phenylprop-2-enoyl]amino]benzoate
InChI:
InChI=1S/C32H34N2O6/c1-31(2,3)39-29(37)22-16-10-12-18-25(22)33-27(35)24(20-21-14-8-7-9-15-21)28(36)34-26-19-13-11-17-23(26)30(38)40-32(4,5)6/h7-20H,1-6H3,(H,33,35)(H,34,36)
InChI Key:
HXWKOZXSDVTPBD-UHFFFAOYSA-N
SMILES:
O=C(C(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)OC(C)(C)C)Nc1ccccc1C(=O)OC(C)(C)C
Properties
Complexity:
874
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
542.242g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
542.632g/mol
Monoisotopic Mass:
542.242g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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