570105
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9.7942
6.3301
8.0622
2.866
8.9282
8.0622
8.0622
7.1962
8.9282
7.1962
8.9282
8.0622
8.9282
5.4641
9.7942
4.5981
5.4641
10.6603
9.7942
3.732
3.732
4.5981
11.5263
10.6603
11.5263
2
7.8501
7.4516
9.4651
6.6592
9.4651
8.0622
4.5981
6.001
10.6603
9.2573
3.1951
4.5981
12.0632
10.6603
12.0632
2.31
1.4631
1.69
-1.25
-1.25
1.75
-3.25
0.25
-1.25
-0.25
-1.75
-1.75
-2.75
-2.75
-3.25
1.25
-1.75
1.75
-1.25
-2.75
1.25
2.75
-2.75
-1.75
-3.25
1.75
3.25
2.75
-2.75
0.3326
-0.3577
-0.06
-3.06
-3.06
-3.87
-0.63
-3.06
0.63
3.06
-1.44
-3.87
1.44
3.87
3.06
-2.2131
-2.44
-3.2869
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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
433
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A30000400000000000000000000000000000000003060C0000000000000015000001E02100000000C06C19826320682C004008802215210008208002425000888810E0EC80C263285B71B863928E6C61188A987D8C8208E01000001000900000200000200120000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]benzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2-chloro-6-(4-methoxyphenoxy)phenyl]methyl]benzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[2-chloranyl-6-(4-methoxyphenoxy)phenyl]methyl]benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-chloro-6-(4-methoxyphenoxy)benzyl]benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H18ClNO3/c1-25-16-10-12-17(13-11-16)26-20-9-5-8-19(22)18(20)14-23-21(24)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,23,24)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZTSJHAHKDHQXNN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
367.097521
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H18ClNO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
367.82552
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)CNC(=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)CNC(=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
47.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
367.097521
26
0
0
0
0
0
0
0
1
2