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88839-86-5 | N-[1-(4-HYDROXY-3-OXO-1-CYCLOHEPTA-1,4,6-TRIENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROPYL]ACETAMIDE
CAS No: 88839-86-5 Catalog No: AG004BPU MDL No:
Product Description
Catalog Number:
AG004BPU
Chemical Name:
N-[1-(4-HYDROXY-3-OXO-1-CYCLOHEPTA-1,4,6-TRIENYL)-3-(3,4,5-TRIMETHOXYPHENYL)PROPYL]ACETAMIDE
CAS Number:
88839-86-5
Molecular Formula:
C21H25NO6
Molecular Weight:
387.4263
IUPAC Name:
N-[1-(4-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-3-(3,4,5-trimethoxyphenyl)propyl]acetamide
InChI:
InChI=1S/C21H25NO6/c1-13(23)22-16(15-6-5-7-17(24)18(25)12-15)9-8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-7,10-12,16H,8-9H2,1-4H3,(H,22,23)(H,24,25)
InChI Key:
UYCXOJZDDYJBJN-UHFFFAOYSA-N
SMILES:
COc1cc(CCC(c2cccc(c(=O)c2)O)NC(=O)C)cc(c1OC)OC
NSC Number:
407462
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.168g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
387.432g/mol
Monoisotopic Mass:
387.168g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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