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101477-51-4 | Piperazine, 1-[(4-fluorophenyl)phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-, (2E)-2-butenedioate (1:1)
CAS No: 101477-51-4 Catalog No: AG0004KW MDL No:
Product Description
Catalog Number:
AG0004KW
Chemical Name:
Piperazine, 1-[(4-fluorophenyl)phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]-, (2E)-2-butenedioate (1:1)
CAS Number:
101477-51-4
Molecular Formula:
C31H35FN2O7
Molecular Weight:
566.6172
IUPAC Name:
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
InChI:
InChI=1S/C27H31FN2O3.C4H4O4/c1-31-24-14-11-22(26(32-2)27(24)33-3)19-29-15-17-30(18-16-29)25(20-7-5-4-6-8-20)21-9-12-23(28)13-10-21;5-3(6)1-2-4(7)8/h4-14,25H,15-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
QWRQAMKSEXNDRF-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.COc1c(OC)ccc(c1OC)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccccc1
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
566.243g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
566.626g/mol
Monoisotopic Mass:
566.243g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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