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26206-78-0 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3'-chloro-6'-(cyclohexylamino)-
CAS No: 26206-78-0 Catalog No: AG002S9W MDL No:
Product Description
Catalog Number:
AG002S9W
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3'-chloro-6'-(cyclohexylamino)-
CAS Number:
26206-78-0
Molecular Formula:
C26H22ClNO3
Molecular Weight:
431.9108
IUPAC Name:
3'-chloro-6'-(cyclohexylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C26H22ClNO3/c27-16-10-12-21-23(14-16)30-24-15-18(28-17-6-2-1-3-7-17)11-13-22(24)26(21)20-9-5-4-8-19(20)25(29)31-26/h4-5,8-15,17,28H,1-3,6-7H2
InChI Key:
RDQSNMHMCMDRHU-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)NC1CCCCC1
EC Number:
247-518-5
Properties
Complexity:
682
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.129g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
431.916g/mol
Monoisotopic Mass:
431.129g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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