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4.3891
7.8532
8.2124
3.6276
3.9284
6.1212
8.7872
7.8812
8.7872
6.9872
6.9872
6.1212
7.8812
9.7872
9.2839
5.2552
5.2552
6.1213
4.3891
4.2703
5.2553
6.9872
5.2552
6.9872
6.1213
2.6428
2
8.2748
7.4766
8.9963
9.3981
5.5843
9.7896
10.4072
9.7848
9.822
9.5918
8.7457
6.1212
4.6991
3.8522
4.0791
4.7183
7.5242
6.1213
2.1058
2.8548
2.475
1.6015
1.525
-0.81
-1.81
-0.7882
1.2825
-0.4234
2.19
1.7108
2.2247
0.6692
1.69
0.69
0.19
0.1553
1.7147
2.5788
0.69
1.69
-0.81
2.19
0.5164
-1.3101
-1.31
-2.31
-2.31
-2.81
1.1088
1.8749
2.7037
2.6944
0.0855
0.7753
-0.12
1.0947
1.7171
2.3347
2.2708
3.1169
2.8867
2.81
2.7269
2.5
1.6531
-2.62
-2.62
-3.43
0.7988
0.5262
2.2734
2.3498
1.4764
3
8
8
8
8
8
8
12
18
18
21
22
23
24
18
21
22
23
24
25
25
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
712
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07A3100040000000000000000000000000000000000304080000000000000810000001F02100000000F0EA1982A320882C004008802A4D248000200002005000888010002C808243281B31086300024900088A94798CFE0AF80000000000100000000000000020000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-(2-chloro-6-fluoro-phenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(2-chloro-6-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-(2-chloro-6-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
ethyl 4-(2-chloranyl-6-fluoranyl-phenyl)-2,7,7-trimethyl-5-oxidanylidene-1,4,6,8-tetrahydroquinoline-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(2-chloro-6-fluoro-phenyl)-5-keto-2,7,7-trimethyl-1,4,6,8-tetrahydroquinoline-3-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H23ClFNO3/c1-5-27-20(26)16-11(2)24-14-9-21(3,4)10-15(25)18(14)19(16)17-12(22)7-6-8-13(17)23/h6-8,19,24H,5,9-10H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ZDFVJKKHNGGLRT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
391.13505
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H23ClFNO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
391.863623
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(NC2=C(C1C3=C(C=CC=C3Cl)F)C(=O)CC(C2)(C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC(=O)C1=C(NC2=C(C1C3=C(C=CC=C3Cl)F)C(=O)CC(C2)(C)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
55.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
391.13505
27
1
0
1
0
0
0
0
1
18