4102397
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8.1737
5.4641
4.5981
2.866
4.8255
6.5468
7.0468
5.4641
6.3776
5.5686
4.5981
4.5981
6.9535
3.732
4.5981
3.732
5.4641
6.5856
5.4641
5.4641
6.3657
7.948
5.4641
6.7725
8.3548
7.767
6.3301
4.5981
6.3301
4.5981
5.4641
2
4.0611
3.1951
6.001
7.192
6.7145
5.9791
6.001
5.6762
6.0747
5.7491
8.3125
6.408
8.9714
6.8671
4.0611
6.8671
4.0611
1.69
1.4631
2.31
-6.9283
6.9283
2.4283
1.4283
-3.7353
-3.2741
-2.4081
-2.0717
-1.665
-3.0662
-0.5717
-1.5717
-4.1877
-0.0717
1.4283
0.9283
-0.0717
-0.6868
0.9283
2.9283
-4.9967
-4.2922
3.9283
-5.9102
-5.2058
-6.0148
4.4283
4.4283
5.4283
5.4283
5.9283
0.9283
-1.8817
-0.3817
-0.3817
-0.8157
-0.0804
-0.5579
1.2383
2.3457
3.036
-4.9319
-3.7906
-6.4118
-5.2706
4.1183
4.1183
5.7383
5.7383
1.4652
0.6183
0.3914
1
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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
714
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B31000400000000000000000000000001000000003060C0000000000000015000001F02080000000C0EA1982A32C682000400A80325725000920C002127001A880136EED80D2632C5B39B86382AE4CC11CAE98790C0300E20004100000040004000820000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-phenyl]methylene]-5-methyl-pyrazol-3-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methyl-3-pyrazolone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-methylpyrazol-3-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-phenyl]methylidene]-5-methyl-pyrazol-3-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-chlorophenyl)-4-[4-(4-fluorobenzyl)oxy-3-methoxy-benzylidene]-5-methyl-2-pyrazolin-3-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H20ClFN2O3/c1-16-22(25(30)29(28-16)21-10-6-19(26)7-11-21)13-18-5-12-23(24(14-18)31-2)32-15-17-3-8-20(27)9-4-17/h3-14H,15H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
VTLQXFLHFNGCDC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
450.114648
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H20ClFN2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
450.889303
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=NN(C(=O)C1=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)F)OC)C4=CC=C(C=C4)Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=NN(C(=O)C1=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)F)OC)C4=CC=C(C=C4)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
51.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
450.114648
32
0
0
0
1
0
1
0
1
1