58751755
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5.4804
2
2
8.9212
9.8394
5.492
10.4999
9.0142
11.4955
8.061
9.9899
12.0739
8.2634
4.5981
7.1893
8.0726
6.3406
5.492
4.5981
6.3291
7.2124
3.732
13.0696
11.6567
2.866
3.732
2.866
6.3981
13.648
12.2351
6.3981
13.2307
2
2
12.0559
11.3316
10.2355
7.8539
7.7979
8.6729
7.1821
8.6131
5.7886
7.2196
3.732
13.3283
11.0393
3.732
6.9338
14.2653
11.9763
6.9338
13.5893
1.38
2
2.62
2.62
2
1.38
0.4036
1.4382
3.4382
-1.6363
-1.2401
3.4729
-1.991
-2.6319
-1.8979
-1.1263
-2.8512
-2.7137
-3.2924
1.9382
-1.6162
-0.1264
-0.1063
1.4036
2.9382
-1.1063
0.3836
1.4382
-2.6207
-3.6225
1.9382
3.4382
2.9382
1.9174
-3.4364
-4.4382
2.9591
-4.3452
0.4382
4.4382
-1.6326
-1.3
-3.4204
-2.8269
-3.7019
-3.758
-2.2362
0.1774
-1.41
1.0036
0.8182
-2.0572
-3.6802
4.0582
1.6054
-3.3788
-5.0017
3.2711
-4.851
0.4382
-0.1818
0.4382
4.4382
5.0582
4.4382
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
622
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30000000000000000000000000000001600000003C60C1000000000000B1FC00001E00080000000C0CC19E063EC6F2081400A20334674400928C2031222018D8203EEC980D26E2C4F1DB86BC2AE6C819CAE807F0F0FF0E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-benzyl-5-methyl-pyrazol-1-yl)phenoxy]-6,7-dimethoxy-quinoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-[5-methyl-3-(phenylmethyl)-1-pyrazolyl]phenoxy]quinoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-benzyl-5-methylpyrazol-1-yl)phenoxy]-6,7-dimethoxyquinoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6,7-dimethoxy-4-[4-[5-methyl-3-(phenylmethyl)pyrazol-1-yl]phenoxy]quinoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-benzyl-5-methyl-pyrazol-1-yl)phenoxy]-6,7-dimethoxy-quinoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C28H25N3O3/c1-19-15-21(16-20-7-5-4-6-8-20)30-31(19)22-9-11-23(12-10-22)34-26-13-14-29-25-18-28(33-3)27(32-2)17-24(25)26/h4-15,17-18H,16H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MVDUTWOJVBQGPA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
451.189592
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C28H25N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
451.5164
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NN1C2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)CC5=CC=CC=C5
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=NN1C2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)CC5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
58.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
451.189592
34
0
0
0
0
0
0
0
1
1