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100093-39-8 | Benzoic acid, 4,4'-[[1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl]diimino]bis- (9CI)
CAS No: 100093-39-8 Catalog No: AG0000W1 MDL No:
Product Description
Catalog Number:
AG0000W1
Chemical Name:
Benzoic acid, 4,4'-[[1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl]diimino]bis- (9CI)
CAS Number:
100093-39-8
Molecular Formula:
C24H18N2O6
Molecular Weight:
430.4095
IUPAC Name:
4-[[2-[(4-carboxyphenyl)carbamoyl]-3-phenylprop-2-enoyl]amino]benzoic acid
InChI:
InChI=1S/C24H18N2O6/c27-21(25-18-10-6-16(7-11-18)23(29)30)20(14-15-4-2-1-3-5-15)22(28)26-19-12-8-17(9-13-19)24(31)32/h1-14H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChI Key:
CVIJHIQLUPIDRR-UHFFFAOYSA-N
SMILES:
O=C(C(=Cc1ccccc1)C(=O)Nc1ccc(cc1)C(=O)O)Nc1ccc(cc1)C(=O)O
Properties
Complexity:
677
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
430.116g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
430.416g/mol
Monoisotopic Mass:
430.116g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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