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149110-76-9 | Benzeneacetic acid, 4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)-, (2,3-dihydro-1,4-benzodioxin-2-yl)methyl ester
CAS No: 149110-76-9 Catalog No: AG001LEV MDL No:
Product Description
Catalog Number:
AG001LEV
Chemical Name:
Benzeneacetic acid, 4-hydroxy-3,5-bis(1-pyrrolidinylmethyl)-, (2,3-dihydro-1,4-benzodioxin-2-yl)methyl ester
CAS Number:
149110-76-9
Molecular Formula:
C27H34N2O5
Molecular Weight:
466.5693
IUPAC Name:
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]propanoate
InChI:
InChI=1S/C27H34N2O5/c30-26-20(16-28-9-3-4-10-28)13-19(14-21(26)17-29-11-5-6-12-29)23(27(31)32)15-22-18-33-24-7-1-2-8-25(24)34-22/h1-2,7-8,13-14,22-23,30H,3-6,9-12,15-18H2,(H,31,32)/p-1
InChI Key:
IVIUSNHIEXXMKF-UHFFFAOYSA-M
SMILES:
O=C(Cc1cc(CN2CCCC2)c(c(c1)CN1CCCC1)O)OCC1COc2c(O1)cccc2
Properties
Complexity:
632
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
465.239g/mol
Formal Charge:
-1
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
465.57g/mol
Monoisotopic Mass:
465.239g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
85.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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