4141733
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7.1962
7.2125
2.866
3.732
3.732
5.4641
5.4641
6.3301
5.4641
6.3301
8.1301
7.2241
8.1301
4.5981
7.2241
5.4641
4.5981
8.9942
3.732
4.5981
3.732
6.3301
9.8622
8.9904
4.5981
6.3301
5.4641
10.7263
9.8545
10.7224
2
3.732
2.866
6.3254
4.9272
8.6677
8.3392
8.741
7.2169
5.4641
4.0611
4.042
3.1951
3.422
6.8671
9.8646
8.4522
11.2644
9.8521
11.2581
1.69
1.4631
2.31
6.001
3.9441
4.3426
2.556
2.3291
3.176
-2.5137
-0.5483
0.9863
-0.5137
-2.5137
-3.5137
2.4863
0.9863
0.4863
1.9863
2.0071
0.4516
0.9654
0.9863
2.5209
-0.5137
1.9863
2.5104
0.4863
-1.0137
2.4863
-1.0137
2.0138
3.5104
-2.0137
-2.0137
-2.5137
2.5171
4.0137
3.5171
0.4863
-3.5137
-4.0137
0.3663
0.1763
1.6981
0.3818
1.0715
3.1409
3.1063
-0.7037
3.0232
2.7963
1.9493
-0.7037
1.3938
3.8183
2.2092
4.6337
3.8292
1.0232
0.1763
-0.0507
-3.8237
-4.0964
-3.4061
-3.4768
-4.3237
-4.5507
3
3
3
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
818
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07A3800001000000000000000000000000000000000306081000000000000814000001E0050080001AD0CA19802320E82C006008802A4D248000208002022040888010688E80D263A86B11A867823A4D0118BBB5798DFF2AEA0000110800044004000022100008800000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
methyl 4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-2-methyl-5-oxidanylidene-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(3-bromo-5-ethoxy-4-hydroxy-phenyl)-5-keto-2-methyl-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-11,13,16,23-24,28,30H,4,12H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ZSXUCZIFSDICKU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
511.099435
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C26H26BrNO5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
512.39234
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=C(C(=CC(=C1)C2C3C(=O)CC(C=C3NC(=C2C(=O)OC)C)C4=CC=CC=C4)Br)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=C(C(=CC(=C1)C2C3C(=O)CC(C=C3NC(=C2C(=O)OC)C)C4=CC=CC=C4)Br)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
84.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
511.099435
33
3
0
3
0
0
0
0
1
54