53383616
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5.5443
9.4643
9.1279
8.7212
2.866
2.866
3.732
3.732
4.5981
4.5981
5.5443
2
6.1279
5.855
13.417
14.0861
12.4388
15.0643
11.7697
7.1279
15.7334
10.7916
16.7115
10.1224
7.6279
9.1279
8.6279
17.3807
10.3303
2.866
2.654
2.2554
3.3335
4.1306
4.1306
3.3335
1.69
1.4631
2.31
6.4443
6.0476
5.2656
13.1847
13.9428
14.3184
13.5603
12.6711
11.913
14.832
15.5901
11.5374
12.2955
7.4379
15.9656
15.2076
11.0238
10.2658
16.4793
17.2373
7.3179
17.8414
17.7955
16.9199
10.8967
-0.025
-2.535
0.7797
-1.8659
0.2797
1.2797
-0.2203
1.7797
1.2797
0.2797
1.5845
-0.2203
0.7797
2.535
0.0136
0.7568
0.2215
0.5489
-0.5216
0.7797
1.292
-0.3137
1.0841
-1.0568
-0.0863
-0.9523
-0.0863
1.8272
-2.035
-0.3403
1.8624
1.1721
-0.6952
-0.6952
2.2547
2.2547
0.3167
-0.5303
-0.7572
2.3424
3.1243
2.7276
-0.5612
-0.3149
1.3316
1.0853
0.7964
0.5501
-0.026
0.2203
-1.0965
-0.8502
1.3167
1.8669
1.6206
0.2612
0.0149
0.5092
0.7555
-0.6232
1.4124
2.288
2.2421
-2.2872
8
8
8
8
8
3
8
8
8
8
8
1
1
2
2
4
5
9
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24
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13
4
29
26
12
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26
29
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
534
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371F07A300000000000000000000000000000016240000030000000000000004801E000001E00040000000D0CA19E02228490100440A903AC72C200820800262000289821A44CDA0C26BA84B51A8219A0A6C01908E9C79BC8F08E80000000000000008000020000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-yl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-yl)-1-(4-nonyl-3-isoxazolyl)-2-propen-1-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(3,6-dimethyl-4,5,6,7-tetrahydrobenzofuran-2-yl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C25H35NO3/c1-4-5-6-7-8-9-10-11-20-17-28-26-25(20)22(27)14-15-23-19(3)21-13-12-18(2)16-24(21)29-23/h14-15,17-18H,4-13,16H2,1-3H3/b15-14+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
OICZKQJNEIHYDL-CCEZHUSRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
8.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
397.261694
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C25H35NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
397.5503
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCCCCCCCC1=CON=C1C(=O)C=CC2=C(C3=C(O2)CC(CC3)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCCCCCCCC1=CON=C1C(=O)/C=C/C2=C(C3=C(O2)CC(CC3)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
56.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
397.261694
29
1
0
1
1
1
0
0
1
3