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120013-75-4 | 1H-Inden-1-one, 2,3-dihydro-6-methoxy-5-(phenylmethoxy)-2-[[1-(phenylmethyl)-4-piperidinyl]methylene]-
CAS No: 120013-75-4 Catalog No: AG000Q2M MDL No:
Product Description
Catalog Number:
AG000Q2M
Chemical Name:
1H-Inden-1-one, 2,3-dihydro-6-methoxy-5-(phenylmethoxy)-2-[[1-(phenylmethyl)-4-piperidinyl]methylene]-
CAS Number:
120013-75-4
Molecular Formula:
C30H31NO3
Molecular Weight:
453.5720
IUPAC Name:
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-6-methoxy-5-phenylmethoxy-3H-inden-1-one
InChI:
InChI=1S/C30H31NO3/c1-33-28-19-27-25(18-29(28)34-21-24-10-6-3-7-11-24)17-26(30(27)32)16-22-12-14-31(15-13-22)20-23-8-4-2-5-9-23/h2-11,16,18-19,22H,12-15,17,20-21H2,1H3/b26-16-
InChI Key:
DTOJSAUUVSMJBP-QQXSKIMKSA-N
SMILES:
COc1cc2c(cc1OCc1ccccc1)CC(=CC1CCN(CC1)Cc1ccccc1)C2=O
Properties
Complexity:
685
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
453.23g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
453.582g/mol
Monoisotopic Mass:
453.23g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
38.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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