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38714-92-0 | ETHANONE, 1-[2-[(6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL]-4,5-DIMETHOXYPHENYL]-
CAS No: 38714-92-0 Catalog No: AG0078LM MDL No:
Product Description
Catalog Number:
AG0078LM
Chemical Name:
ETHANONE, 1-[2-[(6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL]-4,5-DIMETHOXYPHENYL]-
CAS Number:
38714-92-0
Molecular Formula:
C22H23NO5
Molecular Weight:
381.4217
IUPAC Name:
1-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]ethanone
InChI:
InChI=1S/C22H23NO5/c1-13(24)16-11-21(27-4)20(26-3)10-15(16)8-18-17-12-22(28-5)19(25-2)9-14(17)6-7-23-18/h6-7,9-12H,8H2,1-5H3
InChI Key:
SOHXPAIDAXNJNZ-UHFFFAOYSA-N
SMILES:
COc1cc(C(=O)C)c(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
NSC Number:
98542
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.158g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
381.428g/mol
Monoisotopic Mass:
381.158g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
66.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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