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21934-68-9 | 6'-(Diethylamino)-1',3'-dimethyl-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
CAS No: 21934-68-9 Catalog No: AG003MZW MDL No:
Product Description
Catalog Number:
AG003MZW
Chemical Name:
6'-(Diethylamino)-1',3'-dimethyl-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one
CAS Number:
21934-68-9
Molecular Formula:
C26H25NO3
Molecular Weight:
399.4816
IUPAC Name:
6'-(diethylamino)-1',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C26H25NO3/c1-5-27(6-2)18-11-12-21-22(15-18)29-23-14-16(3)13-17(4)24(23)26(21)20-10-8-7-9-19(20)25(28)30-26/h7-15H,5-6H2,1-4H3
InChI Key:
XUFBVJQHCCCPNM-UHFFFAOYSA-N
SMILES:
CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)c(C)cc(c1)C)CC
EC Number:
244-667-8
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.183g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
399.49g/mol
Monoisotopic Mass:
399.183g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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