9611124
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5.4641
2.866
4.5981
3.732
8.0622
6.3301
6.3301
8.0622
7.1962
4.5981
3.732
3.732
4.5981
5.4641
8.0622
6.3301
5.4641
5.4641
5.4641
8.9282
4.5981
7.1962
7.1962
6.3301
6.3301
4.5981
6.3301
4.5981
5.4641
2
5.4641
3.1951
6.001
8.5991
5.7932
6.001
8.6182
9.4651
9.2382
7.1962
5.7932
6.8671
4.0611
6.8671
4.0611
4.9272
5.7932
2.31
1.4631
1.69
5.1541
6.001
5.7741
-2
-5.5
-6.5
-2
3.5
3.5
2.5
5.5
5
-3.5
-5
-4
-5.5
-4
6.5
5.5
-1
-5
1
5
-2.5
4
7
6.5
-0.5
-0.5
0.5
0.5
2
-5
-7
-3.69
-3.69
6.81
5.19
-5.31
4.4631
4.69
5.5369
7.62
6.81
-0.81
-0.81
0.81
0.81
2.31
3.81
-4.4631
-4.69
-5.5369
-7.5369
-7.31
-6.4631
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
617
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
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
00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00180000000C04C19806320E80620400A80231F318009208002420001A8801268CD80D26B284B51B823B22E4C8110AA987DAECBCCEA0000100001040004000020000208000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(E)-[(2-methylbenzoyl)hydrazono]methyl]phenyl] 3,4-dimethoxybenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4-dimethoxybenzoic acid [4-[(E)-[[(2-methylphenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(E)-[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(E)-[(2-methylphenyl)carbonylhydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,4-dimethoxybenzoic acid [4-[(E)-(o-toluoylhydrazono)methyl]phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H22N2O5/c1-16-6-4-5-7-20(16)23(27)26-25-15-17-8-11-19(12-9-17)31-24(28)18-10-13-21(29-2)22(14-18)30-3/h4-15H,1-3H3,(H,26,27)/b25-15+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GXBDXCRTFGGUQI-MFKUBSTISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
418.152872
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H22N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
418.44188
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C(=O)NN=CC2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)OC)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C(=O)N/N=C/C2=CC=C(C=C2)OC(=O)C3=CC(=C(C=C3)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
86.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
418.152872
31
0
0
0
1
1
0
0
1
2