61531785
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
35
8
8
8
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
2
2
3
3
4
4
5
5
5
6
6
7
7
7
8
8
9
9
10
10
11
12
12
13
14
14
15
15
16
16
17
17
18
18
20
20
20
19
6
7
8
14
11
20
6
9
10
21
22
8
23
24
25
26
11
27
12
28
13
13
29
30
15
16
17
31
18
32
19
33
19
34
35
36
37
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
2
1
2
1
1
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
8.9282
4.5981
5.4641
2
3.732
3.732
4.5981
5.4641
2.866
4.5981
2.866
4.5981
3.732
6.3301
6.3301
7.1962
7.1962
8.0622
8.0622
2
3.52
3.1215
4.386
3.9875
5.6762
6.0747
2.3291
5.135
5.135
3.732
5.7932
7.1962
7.1962
8.5991
1.38
2
2.62
4.5
0
2.5
-3.5
-1.5
-0.5
1
1.5
-2
-2
-3
-3
-3.5
3
4
2.5
4.5
3
4
-4.5
0.0826
-0.6077
1.5826
0.8923
0.9174
1.6077
-1.69
-1.69
-3.31
-4.12
4.31
1.88
5.12
2.69
-4.5
-5.12
-4.5
8
8
8
8
8
8
8
8
8
8
8
8
5
5
9
10
11
12
14
14
15
16
17
18
9
10
11
12
13
13
15
16
17
18
19
19
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
254
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80D262284311A823820A4C0110AAA17C0C0300E00100100000000000020020000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromanyl-4-[2-[(3-methoxyphenyl)methoxy]ethoxy]benzene
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-(2-m-anisyloxyethoxy)benzene
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H17BrO3/c1-18-16-4-2-3-13(11-16)12-19-9-10-20-15-7-5-14(17)6-8-15/h2-8,11H,9-10,12H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CNUZKKXEFAFBAA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
336.036107
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H17BrO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
337.20838
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC(=C1)COCCOC2=CC=C(C=C2)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=CC(=C1)COCCOC2=CC=C(C=C2)Br
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
27.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
336.036107
20
0
0
0
0
0
0
0
1
1