4705210
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2
5.5301
11.926
7.653
5.5301
8.585
7.926
10.926
7.3424
8.926
6.3961
9.426
10.426
6.3961
7.3424
7.653
10.426
11.926
5.5301
10.926
12.426
4.6641
4.6641
8.6315
6.9852
8.9422
7.2958
3.7702
3.7702
8.2744
2.8641
2.8641
9.5635
9.8742
10.8527
9.2063
11.1634
9.517
10.4955
7.9549
9.5086
8.8183
8.8434
9.5336
11.0086
10.3183
9.951
9.951
12.5086
11.8183
12.9009
12.9009
10.3434
11.0336
9.0456
6.3785
9.5489
6.8818
3.7773
3.7773
2.3284
9.5841
10.1773
11.2668
8.5997
11.77
9.1029
10.6881
-1.0761
-3.1002
-5.5644
-3.8555
-0.1002
2.5066
-2.1002
-3.8323
-1.2955
-2.1002
-1.6002
-2.9663
-2.9663
-2.6002
-2.905
-0.345
-4.6983
-3.8323
-1.1002
-5.5644
-4.6983
-1.6002
-2.6002
-0.1388
0.3993
0.8117
1.3498
-1.0656
-3.1349
1.556
-1.5794
-2.6211
2.7128
3.6633
3.8695
4.4076
4.82
5.3581
5.5644
-1.1993
-1.8882
-1.4897
-3.1783
-3.5768
-2.7542
-2.3557
-4.2998
-5.0968
-3.6202
-3.2217
-5.0968
-4.2998
-5.7764
-6.1749
-0.6002
0.2715
0.9396
1.8113
-0.4456
-3.7549
-2.9331
2.0931
2.6254
3.4081
4.2798
4.9479
5.8196
6.1537
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
907
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38000010000000000000000000000001000000003C60C1020000000058815000001E0040000001AC2CE198063006830004008802A15210028208002420040888014E0CE80E263E84F51F873968E4E61198AB9798D8E38E20100010000800004020002000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(4-benzyloxyphenyl)-7-bromo-2-(3-morpholinopropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
7-bromo-2-[3-(4-morpholinyl)propyl]-1-(4-phenylmethoxyphenyl)-1H-[1]benzopyrano[2,3-c]pyrrole-3,9-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
7-bromo-2-(3-morpholin-4-ylpropyl)-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
7-bromanyl-2-(3-morpholin-4-ylpropyl)-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-(4-benzoxyphenyl)-7-bromo-2-(3-morpholinopropyl)-1H-chromeno[2,3-c]pyrrole-3,9-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C31H29BrN2O5/c32-23-9-12-26-25(19-23)29(35)27-28(22-7-10-24(11-8-22)38-20-21-5-2-1-3-6-21)34(31(36)30(27)39-26)14-4-13-33-15-17-37-18-16-33/h1-3,5-12,19,28H,4,13-18,20H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
HHVYZKAWQDHOGK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
588.125984
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H29BrN2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
589.47636
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCN1CCCN2C(C3=C(C2=O)OC4=C(C3=O)C=C(C=C4)Br)C5=CC=C(C=C5)OCC6=CC=CC=C6
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCN1CCCN2C(C3=C(C2=O)OC4=C(C3=O)C=C(C=C4)Br)C5=CC=C(C=C5)OCC6=CC=CC=C6
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
68.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
588.125984
39
1
0
1
0
0
0
0
1
1