4483460
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5.4641
8.9282
10.6603
6.3301
9.7942
12.3923
8.0622
10.6603
11.5263
7.1962
8.9282
10.6603
12.3923
11.5263
6.3301
11.5263
12.3923
12.3923
4.5981
2.866
4.5981
3.732
3.732
2.866
13.2583
11.5263
2
13.2583
11.5263
12.3923
8.4607
7.6636
6.7976
7.5947
9.7942
10.1233
12.9292
11.5263
12.9292
12.9292
5.135
3.732
3.732
2.3291
13.7953
10.9893
2.31
1.4631
1.69
13.7953
10.9893
12.3923
-1.75
-2.75
0.25
-0.25
-1.25
0.25
-1.25
-1.75
-1.25
-1.75
-1.75
-2.75
-1.75
-0.25
-1.25
-3.25
-2.75
1.25
-1.25
-0.25
-0.25
-1.75
0.25
-1.25
1.75
1.75
0.25
2.75
2.75
3.25
-0.7751
-0.7751
-2.225
-2.225
-0.63
-3.06
-1.44
-3.87
-3.06
-0.06
0.06
-2.37
0.87
-1.56
1.44
1.44
0.7869
0.56
-0.2869
3.06
3.06
3.87
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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
580
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00100000000C0C81980032CE82C00400880225D25800820800252200088801066CC80C263AC4F59B863BA8E4D411C8E9C7BFC8008E20000000000200004000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
p-tolyl 4-oxo-4-[2-(phenylcarbamoyl)anilino]butanoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[2-[anilino(oxo)methyl]anilino]-4-oxobutanoic acid (4-methylphenyl) ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-methylphenyl) 4-oxo-4-[2-(phenylcarbamoyl)anilino]butanoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(4-methylphenyl) 4-oxidanylidene-4-[[2-(phenylcarbamoyl)phenyl]amino]butanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-keto-4-[2-(phenylcarbamoyl)anilino]butyric acid p-tolyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H22N2O4/c1-17-11-13-19(14-12-17)30-23(28)16-15-22(27)26-21-10-6-5-9-20(21)24(29)25-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,29)(H,26,27)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FMTRISZEIFZQEP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.157957
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H22N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.44248
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)OC(=O)CCC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=C(C=C1)OC(=O)CCC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
84.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.157957
30
0
0
0
0
0
0
0
1
16