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162151-92-0 | 1H-Pyrrole-3,4-dicarboxylic acid, 1-butyl-2-methyl-5-(phenylmethyl)-, 3,4-dimethyl ester
CAS No: 162151-92-0 Catalog No: AG001SSR MDL No:
Product Description
Catalog Number:
AG001SSR
Chemical Name:
1H-Pyrrole-3,4-dicarboxylic acid, 1-butyl-2-methyl-5-(phenylmethyl)-, 3,4-dimethyl ester
CAS Number:
162151-92-0
Molecular Formula:
C20H25NO4
Molecular Weight:
343.4168
IUPAC Name:
dimethyl 2-benzyl-1-butyl-5-methylpyrrole-3,4-dicarboxylate
InChI:
InChI=1S/C20H25NO4/c1-5-6-12-21-14(2)17(19(22)24-3)18(20(23)25-4)16(21)13-15-10-8-7-9-11-15/h7-11H,5-6,12-13H2,1-4H3
InChI Key:
MSUBZYFZHDXGDW-UHFFFAOYSA-N
SMILES:
CCCCn1c(Cc2ccccc2)c(c(c1C)C(=O)OC)C(=O)OC
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.178g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
343.423g/mol
Monoisotopic Mass:
343.178g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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