2506775
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
17
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
6
6
7
7
7
8
9
9
9
10
11
12
13
13
13
14
14
14
15
16
16
17
17
17
18
18
20
20
21
21
22
22
23
23
24
11
16
19
17
18
15
19
8
15
27
8
10
13
11
10
12
14
25
12
26
28
29
30
31
32
33
16
34
35
19
36
37
20
21
22
38
23
39
24
40
24
41
42
1
1
1
1
1
2
2
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
2
5.4641
6.3301
5.4641
4.5981
3.732
4.5981
3.732
3.732
4.5981
2.866
2.866
5.4641
3.732
4.5981
4.5981
6.3301
7.1962
5.4641
8.0622
7.1962
8.9282
8.0622
8.9282
5.135
2.3291
3.1951
5.7741
6.001
5.1541
3.112
3.732
4.352
4.386
3.9875
6.5422
6.9407
8.0622
6.6592
9.4651
8.0622
9.4651
-2.25
0.75
3.25
-1.25
2.25
-1.25
-2.75
-2.25
-4.25
-3.75
-2.75
-3.75
-2.25
-5.25
-0.75
0.25
2.25
3.75
1.75
3.25
4.75
3.75
5.25
4.75
-4.06
-4.06
-0.94
-2.7869
-1.94
-1.7131
-5.25
-5.87
-5.25
0.8326
0.1423
1.6674
2.3577
2.63
5.06
3.44
5.87
5.06
8
8
8
8
8
8
8
8
8
8
8
8
7
7
8
9
9
11
18
18
20
21
22
23
8
10
11
10
12
12
20
21
22
23
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
425
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A3800040000000000000000000000000000000000306000000000000000014000001E02100000000C0EA1982232CE82C00400880225D25802820800212500088800464E880F2622C5B39FC73828E4D411DAE80790C0400E08000220000200101000044000040020000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(2-chloro-4,6-dimethyl-anilino)-2-oxo-ethyl] 2-phenoxyacetate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-phenoxyacetic acid [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-phenoxyacetate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[2-[(2-chloranyl-4,6-dimethyl-phenyl)amino]-2-oxidanylidene-ethyl] 2-phenoxyethanoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-phenoxyacetic acid [2-(2-chloro-4,6-dimethyl-anilino)-2-keto-ethyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H18ClNO4/c1-12-8-13(2)18(15(19)9-12)20-16(21)10-24-17(22)11-23-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RPDGQVJNSAELKV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
347.092436
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H18ClNO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
347.79282
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C(C(=C1)Cl)NC(=O)COC(=O)COC2=CC=CC=C2)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C(C(=C1)Cl)NC(=O)COC(=O)COC2=CC=CC=C2)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
64.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
347.092436
24
0
0
0
0
0
0
0
1
3