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116353-25-4 | 2-Propenoic acid, 2-cyano-3-[4-(dihexylamino)phenyl]-, butyl ester
CAS No: 116353-25-4 Catalog No: AG000C9C MDL No:
Product Description
Catalog Number:
AG000C9C
Chemical Name:
2-Propenoic acid, 2-cyano-3-[4-(dihexylamino)phenyl]-, butyl ester
CAS Number:
116353-25-4
Molecular Formula:
C26H40N2O2
Molecular Weight:
412.6080
IUPAC Name:
butyl 2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoate
InChI:
InChI=1S/C26H40N2O2/c1-4-7-10-12-18-28(19-13-11-8-5-2)25-16-14-23(15-17-25)21-24(22-27)26(29)30-20-9-6-3/h14-17,21H,4-13,18-20H2,1-3H3
InChI Key:
OBTCKUONRDPYFY-UHFFFAOYSA-N
SMILES:
CCCCCCN(c1ccc(cc1)C=C(C(=O)OCCCC)C#N)CCCCCC
Properties
Complexity:
514
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.309g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.618g/mol
Monoisotopic Mass:
412.309g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
8.2
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