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85443-45-4 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3'-chloro-6'-(diethylamino)-2'-(phenylamino)-
CAS No: 85443-45-4 Catalog No: AG004NNF MDL No:
Product Description
Catalog Number:
AG004NNF
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3'-chloro-6'-(diethylamino)-2'-(phenylamino)-
CAS Number:
85443-45-4
Molecular Formula:
C30H25ClN2O3
Molecular Weight:
496.9841
IUPAC Name:
2'-anilino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C30H25ClN2O3/c1-3-33(4-2)20-14-15-23-27(16-20)35-28-18-25(31)26(32-19-10-6-5-7-11-19)17-24(28)30(23)22-13-9-8-12-21(22)29(34)36-30/h5-18,32H,3-4H2,1-2H3
InChI Key:
MWQVWKAVNPGBJR-UHFFFAOYSA-N
SMILES:
CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)Cl)Nc1ccccc1)CC
EC Number:
287-237-5
Properties
Complexity:
786
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.155g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
496.991g/mol
Monoisotopic Mass:
496.155g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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