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Home > Other Heterocycles > 161598-40-9
161598-40-9 | 1H-Pyrrole-2,5-dione, 1-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-6-yl)-
CAS No: 161598-40-9 Catalog No: AG001VPP MDL No:
Product Description
Catalog Number:
AG001VPP
Chemical Name:
1H-Pyrrole-2,5-dione, 1-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-6-yl)-
CAS Number:
161598-40-9
Molecular Formula:
C24H13NO7
Molecular Weight:
427.3625
IUPAC Name:
4-(2,5-dioxopyrrol-1-yl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
InChI:
InChI=1S/C24H13NO7/c26-13-2-5-16-19(10-13)32-20-11-14(27)3-6-17(20)23(16)18-9-12(1-4-15(18)24(30)31)25-21(28)7-8-22(25)29/h1-11,26H,(H,30,31)
InChI Key:
KNFQJMQMVDKTPU-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(cc2)N2C(=O)C=CC2=O)ccc(c1)O
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
427.069g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
427.368g/mol
Monoisotopic Mass:
427.069g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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