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138779-15-4 | Benzoic acid, 4-hexyl-, 3-chloro-4-[(4-propylbenzoyl)oxy]phenyl ester
CAS No: 138779-15-4 Catalog No: AG0019JH MDL No:
Product Description
Catalog Number:
AG0019JH
Chemical Name:
Benzoic acid, 4-hexyl-, 3-chloro-4-[(4-propylbenzoyl)oxy]phenyl ester
CAS Number:
138779-15-4
Molecular Formula:
C29H31ClO4
Molecular Weight:
479.0070
IUPAC Name:
[2-chloro-4-(4-hexylbenzoyl)oxyphenyl] 4-propylbenzoate
InChI:
InChI=1S/C29H31ClO4/c1-3-5-6-7-9-22-12-16-23(17-13-22)28(31)33-25-18-19-27(26(30)20-25)34-29(32)24-14-10-21(8-4-2)11-15-24/h10-20H,3-9H2,1-2H3
InChI Key:
BTUKQBUPYJPCRQ-UHFFFAOYSA-N
SMILES:
CCCCCCc1ccc(cc1)C(=O)Oc1ccc(c(c1)Cl)OC(=O)c1ccc(cc1)CCC
Properties
Complexity:
607
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
478.191g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
479.013g/mol
Monoisotopic Mass:
478.191g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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