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145096-13-5 | Benzeneheptanoic acid, 4-chloro-α-[4-(1,1-dimethylethyl)phenoxy]-
CAS No: 145096-13-5 Catalog No: AG001KK2 MDL No:
Product Description
Catalog Number:
AG001KK2
Chemical Name:
Benzeneheptanoic acid, 4-chloro-α-[4-(1,1-dimethylethyl)phenoxy]-
CAS Number:
145096-13-5
Molecular Formula:
C23H29ClO3
Molecular Weight:
388.9276
IUPAC Name:
2-(4-tert-butylphenoxy)-7-(4-chlorophenyl)heptanoic acid
InChI:
InChI=1S/C23H29ClO3/c1-23(2,3)18-11-15-20(16-12-18)27-21(22(25)26)8-6-4-5-7-17-9-13-19(24)14-10-17/h9-16,21H,4-8H2,1-3H3,(H,25,26)
InChI Key:
GTVAMRIODYMSGH-UHFFFAOYSA-N
SMILES:
OC(=O)C(Oc1ccc(cc1)C(C)(C)C)CCCCCc1ccc(cc1)Cl
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.181g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.932g/mol
Monoisotopic Mass:
388.181g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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