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1019113-44-0 | Benzoic acid, 4-[1-(4-chlorobenzoyl)butyl]-, 1,1-diMethylethyl ester
CAS No: 1019113-44-0 Catalog No: AG0005XR MDL No:
Product Description
Catalog Number:
AG0005XR
Chemical Name:
Benzoic acid, 4-[1-(4-chlorobenzoyl)butyl]-, 1,1-diMethylethyl ester
CAS Number:
1019113-44-0
Molecular Formula:
C22H25ClO3
Molecular Weight:
372.8851
IUPAC Name:
tert-butyl 4-[1-(4-chlorophenyl)-1-oxopentan-2-yl]benzoate
InChI:
InChI=1S/C22H25ClO3/c1-5-6-19(20(24)16-11-13-18(23)14-12-16)15-7-9-17(10-8-15)21(25)26-22(2,3)4/h7-14,19H,5-6H2,1-4H3
InChI Key:
MVKNEARMFYZESR-UHFFFAOYSA-N
SMILES:
CCCC(C(=O)c1ccc(cc1)Cl)c1ccc(cc1)C(=O)OC(C)(C)C
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.149g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
372.889g/mol
Monoisotopic Mass:
372.149g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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