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876745-80-1 | 4-Cyclopentene-1,3-dione, 2-[3-hydroxy-6-(1-methylethyl)-2-quinolinyl]-
CAS No: 876745-80-1 Catalog No: AG004H5T MDL No:
Product Description
Catalog Number:
AG004H5T
Chemical Name:
4-Cyclopentene-1,3-dione, 2-[3-hydroxy-6-(1-methylethyl)-2-quinolinyl]-
CAS Number:
876745-80-1
Molecular Formula:
C17H15NO3
Molecular Weight:
281.3059
IUPAC Name:
2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)cyclopent-4-ene-1,3-dione
InChI:
InChI=1S/C17H15NO3/c1-9(2)10-3-4-12-11(7-10)8-15(21)17(18-12)16-13(19)5-6-14(16)20/h3-9,16,21H,1-2H3
InChI Key:
CNXYRUHZQCCLEC-UHFFFAOYSA-N
SMILES:
O=C1C=CC(=O)C1c1nc2ccc(cc2cc1O)C(C)C
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.311g/mol
Monoisotopic Mass:
281.105g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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