1969169
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10.2161
8.1374
3.487
2.4957
8.1165
8.6838
8.6887
7.8988
9.6284
9.6365
7.91
6.4956
6.925
6.934
5.4956
9.9344
9.9519
7.38
4.9913
5
7.5977
7.4078
3.9913
6.426
4
6.8613
3.4957
5.9072
5.6895
8.5518
7.6351
5.1707
2.487
2
6.536
6.5499
10.5246
10.124
9.3441
9.3635
10.1474
10.5402
5.2986
5.3126
7.0688
6.8376
6.291
3.6927
6.9962
5.098
8.7375
9.1433
8.3661
7.0314
7.7761
8.2389
5.5902
4.7142
4.7513
2.484
1.867
2.4901
1.4615
1.6927
2.5385
-0.5138
-2.6226
1.1847
-0.5523
1.5742
-0.0214
-1.0214
0.5982
0.288
-1.3214
-1.6488
-0.5323
0.3708
-1.4311
-0.5373
1.2401
-2.2704
2.2507
0.3262
-1.4058
3.2267
-3.3064
0.3212
1.9512
-1.4108
3.9032
-0.5473
3.6037
2.6277
3.5262
-4.2802
4.2802
1.1797
-1.4208
0.8536
-1.9178
1.0504
1.8304
1.4298
-2.4659
-2.8587
-2.0748
0.8647
-1.9412
-2.7873
-3.5501
1.346
-1.9493
4.5084
2.442
2.9347
3.7119
4.1178
-4.4212
-4.884
-4.1392
4.7368
4.6997
3.8236
1.7997
1.1766
0.5598
-1.1135
-1.9593
-1.7281
8
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7
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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
789
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
0
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
00000371E07A380000000000000000000000000000012000000030600000040000000081D000001E00000000000C0CA1980232C682000440A803A472440082080024220008880136ECD80D273684B59B823922E5E0110AE907DAC0F00EA8000300000240005000060000048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-ethoxy-1,3-dimethyl-cyclohepta[c]furan-8-imine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-ethoxy-1,3-dimethyl-8-cyclohepta[c]furanimine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-imine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-4-ethoxy-1,3-dimethyl-cyclohepta[c]furan-8-imine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
[6-(3,4-dimethoxyphenyl)-4-ethoxy-1,3-dimethyl-cyclohepta[c]furan-8-ylidene]-(2,4-dimethylphenyl)amine
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C29H31NO4/c1-8-33-27-16-22(21-10-12-25(31-6)26(15-21)32-7)14-24(28-19(4)34-20(5)29(27)28)30-23-11-9-17(2)13-18(23)3/h9-16H,8H2,1-7H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
CZJBGJWVHXSHIB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.225308
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C29H31NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.56074
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=CC(=CC(=NC2=C(C=C(C=C2)C)C)C3=C(OC(=C13)C)C)C4=CC(=C(C=C4)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCOC1=CC(=CC(=NC2=C(C=C(C=C2)C)C)C3=C(OC(=C13)C)C)C4=CC(=C(C=C4)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
53.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
457.225308
34
0
0
0
0
0
0
0
1
1