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167684-63-1 | Propanoic acid, 3-[[3-[[[2-(dodecyloxy)-5-methylphenyl]amino]carbonyl]-4-hydroxy-1-naphthalenyl]thio]-
CAS No: 167684-63-1 Catalog No: AG001XIK MDL No:
Product Description
Catalog Number:
AG001XIK
Chemical Name:
Propanoic acid, 3-[[3-[[[2-(dodecyloxy)-5-methylphenyl]amino]carbonyl]-4-hydroxy-1-naphthalenyl]thio]-
CAS Number:
167684-63-1
Molecular Formula:
C33H43NO5S
Molecular Weight:
565.7632
IUPAC Name:
3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
InChI:
InChI=1S/C33H43NO5S/c1-3-4-5-6-7-8-9-10-11-14-20-39-29-18-17-24(2)22-28(29)34-33(38)27-23-30(40-21-19-31(35)36)25-15-12-13-16-26(25)32(27)37/h12-13,15-18,22-23,37H,3-11,14,19-21H2,1-2H3,(H,34,38)(H,35,36)
InChI Key:
RUVRHAKNKKYSFG-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCOc1ccc(cc1NC(=O)c1cc(SCCC(=O)O)c2c(c1O)cccc2)C
EC Number:
421-490-6
Properties
Complexity:
736
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
565.286g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
565.769g/mol
Monoisotopic Mass:
565.286g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.1
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