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300667-68-9 | 4-(6-Bromo-benzo[1,3]dioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid isopropyl ester
CAS No: 300667-68-9 Catalog No: AG01F2HF MDL No:
Product Description
Catalog Number:
AG01F2HF
Chemical Name:
4-(6-Bromo-benzo[1,3]dioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid isopropyl ester
CAS Number:
300667-68-9
Molecular Formula:
C23H26BrNO5
Molecular Weight:
476.3602
IUPAC Name:
propan-2-yl 4-(6-bromo-1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
InChI:
InChI=1S/C23H26BrNO5/c1-11(2)30-22(27)19-12(3)25-15-8-23(4,5)9-16(26)21(15)20(19)13-6-17-18(7-14(13)24)29-10-28-17/h6-7,11,20,25H,8-10H2,1-5H3
InChI Key:
ZLXPUIUWBLVWNR-UHFFFAOYSA-N
SMILES:
CC(OC(=O)C1=C(C)NC2=C(C1c1cc3OCOc3cc1Br)C(=O)CC(C2)(C)C)C
Properties
Complexity:
814
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
475.099g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
476.367g/mol
Monoisotopic Mass:
475.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
73.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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