70345685
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255
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7.2206
5.8084
5.732
3.732
5.1871
4.5981
5.5443
6.1279
4.5981
5.5443
7.1279
3.732
5.855
3.732
6.8335
2.866
2.866
7.6279
7.1441
7.5013
2.866
8.1226
6.4763
2.866
8.4798
8.7905
3.732
2
3.732
2
2.866
5.7369
7.7105
7.0202
3.732
2.3291
2.3291
7.091
7.9379
8.1648
7.3087
2.654
2.2554
8.3152
8.8939
9.3972
4.269
1.4631
4.269
1.4631
2.866
4.8738
4.9503
3.5382
-1.4503
3.0493
1.0497
1.3544
0.5497
0.0497
-0.255
0.5497
-0.4503
2.305
1.5497
2.5112
0.0497
1.0497
-0.3163
3.4617
1.7669
-1.9503
3.6679
4.206
-2.9503
1.9731
2.9236
-3.4503
-3.4503
-4.4503
-4.4503
-4.9503
-0.8444
0.7618
1.1603
2.1697
-0.2603
1.3597
-0.6263
-0.8533
-0.0063
1.1776
-1.3677
-2.058
4.2572
1.5116
3.0515
-3.1403
-3.1403
-4.7603
-4.7603
-5.5703
8
8
8
8
8
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9
14
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31
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
604
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A31800000000000000000000000000001600000003C608000000000005801F400001F00000000000C0CE19E163EC6B30C1C00A803B477440482882037622008D821BF6CD80E26F2C4B5BB873928E4C011D8E987B8D9E39E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(8-benzyloxy-2-ethyl-indolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2-ethyl-8-phenylmethoxy-3-indolizinyl)-[2-(trifluoromethyl)phenyl]methanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2-ethyl-8-phenylmethoxyindolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(8-benzoxy-2-ethyl-indolizin-3-yl)-[2-(trifluoromethyl)phenyl]methanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H20F3NO2/c1-2-18-15-21-22(31-16-17-9-4-3-5-10-17)13-8-14-29(21)23(18)24(30)19-11-6-7-12-20(19)25(26,27)28/h3-15H,2,16H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QYSLWDWHWZDYKX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
7.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
423.144614
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H20F3NO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
423.42701
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C(F)(F)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
30.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
423.144614
31
0
0
0
0
0
0
0
1
1