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80769-52-4 | 1H-Pyrrole-2-aceticacid, 5-(4-chlorobenzoyl)-1,4-dimethyl-, methyl ester
CAS No: 80769-52-4 Catalog No: AG0051F6 MDL No:
Product Description
Catalog Number:
AG0051F6
Chemical Name:
1H-Pyrrole-2-aceticacid, 5-(4-chlorobenzoyl)-1,4-dimethyl-, methyl ester
CAS Number:
80769-52-4
Molecular Formula:
C16H16ClNO3
Molecular Weight:
305.7561
IUPAC Name:
methyl 2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetate
InChI:
InChI=1S/C16H16ClNO3/c1-10-8-13(9-14(19)21-3)18(2)15(10)16(20)11-4-6-12(17)7-5-11/h4-8H,9H2,1-3H3
InChI Key:
YAYWCDAUKRECGZ-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C
EC Number:
279-542-7
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
305.082g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
305.758g/mol
Monoisotopic Mass:
305.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
48.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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