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16006-74-9 | Benzoic acid, 3,4,5-trimethoxy-, 4-butyl-2,5-dihydro-5-oxo-1,2-diphenyl-1H-pyrazol-3-yl ester
CAS No: 16006-74-9 Catalog No: AG001RN9 MDL No:
Product Description
Catalog Number:
AG001RN9
Chemical Name:
Benzoic acid, 3,4,5-trimethoxy-, 4-butyl-2,5-dihydro-5-oxo-1,2-diphenyl-1H-pyrazol-3-yl ester
CAS Number:
16006-74-9
Molecular Formula:
C29H30N2O6
Molecular Weight:
502.5583
IUPAC Name:
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 3,4,5-trimethoxybenzoate
InChI:
InChI=1S/C29H30N2O6/c1-5-6-17-23-27(32)30(21-13-9-7-10-14-21)31(22-15-11-8-12-16-22)28(23)37-29(33)20-18-24(34-2)26(36-4)25(19-20)35-3/h7-16,18-19H,5-6,17H2,1-4H3
InChI Key:
LAVQJQXAUQINRC-UHFFFAOYSA-N
SMILES:
CCCCc1c(=O)n(n(c1OC(=O)c1cc(OC)c(c(c1)OC)OC)c1ccccc1)c1ccccc1
EC Number:
240-138-0
Properties
Complexity:
790
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.21g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
502.567g/mol
Monoisotopic Mass:
502.21g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
77.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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