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85187-37-7 | Hustazol
CAS No: 85187-37-7 Catalog No: AG004MJ2 MDL No:
Product Description
Catalog Number:
AG004MJ2
Chemical Name:
Hustazol
CAS Number:
85187-37-7
Molecular Formula:
C40H38ClNO5
Molecular Weight:
648.1864
IUPAC Name:
1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperidine;2-(4-hydroxy-3-phenylbenzoyl)benzoic acid
InChI:
InChI=1S/C20H24ClNO.C20H14O4/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22;21-18-11-10-14(12-17(18)13-6-2-1-3-7-13)19(22)15-8-4-5-9-16(15)20(23)24/h1,3-4,7-12,20H,2,5-6,13-16H2;1-12,21H,(H,23,24)
InChI Key:
PXZFKAKWSHBDCP-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1C(=O)c1ccc(c(c1)c1ccccc1)O.Clc1ccc(cc1)C(c1ccccc1)OCCN1CCCCC1
EC Number:
286-126-9
Properties
Complexity:
772
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
647.244g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
648.196g/mol
Monoisotopic Mass:
647.244g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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