6376860
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255
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5.3176
7.4931
8.3733
6.4053
11.138
5.5963
2.9511
6.4053
4.6453
3.9021
7.2144
6.4053
5.9053
6.9053
8.1654
2
2.642
5.5393
7.2714
8.9086
5.5393
7.2714
6.4053
9.8596
8.7006
5.5393
10.6028
9.4438
10.3948
5.5393
4.6733
12.089
5.648
4.1567
4.9363
4.3907
3.611
3.1426
3.2317
2.4504
2.0524
1.8084
1.4103
2.1916
5.0024
7.8083
5.0024
7.8083
9.9885
8.111
6.0762
11.1924
9.3149
4.9193
5.5393
6.1593
4.9833
4.1363
4.3633
11.8975
12.6787
12.2806
3.6202
3.6202
0.573
-2.7276
4.2276
1.8601
1.9112
1.2724
1.5511
2.2202
1.8601
0.2724
2.8112
2.8112
1.5511
1.6022
2.8623
-0.2276
-0.2276
2.2202
-1.2276
-1.2276
-1.7276
1.9112
3.1984
-3.2276
2.5804
3.8675
3.5585
-4.2276
-2.7276
3.9186
0.8865
1.1694
1.0037
2.602
2.7677
1.3216
3.0539
3.452
2.6707
2.1919
1.4106
1.0126
0.0824
0.0824
-1.5376
-1.5376
1.3048
3.39
-3.5376
2.3888
4.474
-4.2276
-4.8476
-4.2276
-2.1907
-2.4176
-3.2646
3.329
3.727
4.5083
3
8
8
8
8
8
8
8
8
8
8
8
8
8
12
12
18
19
20
20
21
22
24
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33
18
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
688
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800000000000000000000000000000160000000306000000000000000014000001E00100000000C3CE19806320683C004008802A15210008208002020000888818E0CC80C663A84B13B963828E4D61188A9079CF8AF8E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[2-(dimethylammonio)ethyl]-2-(4-isopropoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[2-(dimethylammonio)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)-3-pyrrolidinylidene]-(4-methoxyphenyl)methanolate
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-bis(oxidanylidene)-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-[1-[2-(dimethylammonio)ethyl]-2-(4-isopropoxyphenyl)-4,5-diketo-pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H30N2O5/c1-16(2)32-20-12-6-17(7-13-20)22-21(23(28)18-8-10-19(31-5)11-9-18)24(29)25(30)27(22)15-14-26(3)4/h6-13,16,22,28H,14-15H2,1-5H3/b23-21+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MODPOOCCSPIEAP-XTQSDGFTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
438.215472
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H30N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
438.5161
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)OC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OC)[O-])C(=O)C(=O)N2CC[NH+](C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)OC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OC)\[O-])/C(=O)C(=O)N2CC[NH+](C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
83.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
438.215472
32
1
0
1
1
1
0
0
1
1