63984220
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8
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1
1
1
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6
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14
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20
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9
21
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5
255
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6.3301
4.5981
6.3301
2.866
3.732
4.5981
5.4641
3.732
5.4641
2.866
4.5981
5.4641
5.4641
6.3301
5.4641
7.1962
5.4641
7.1962
6.3301
2
5.6762
6.0747
3.1951
5.252
4.8535
2.654
2.2554
4.5981
6.001
6.001
4.9272
7.7331
4.9272
7.7331
1.69
1.4631
2.31
5.25
-0.75
1.25
-4.75
-3.25
-1.75
-0.25
-2.25
0.75
-3.75
-3.75
-2.25
-3.25
2.25
2.75
2.75
3.75
3.75
4.25
-5.25
-0.8326
-0.1423
-1.94
1.3326
0.6423
-3.1674
-3.8577
-4.37
-1.94
-3.56
2.44
2.44
4.06
4.06
-4.7131
-5.56
-5.7869
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
11
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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-(methoxymethyl)phenoxy]ethoxy]benzene
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromanyl-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-[2-[3-(methoxymethyl)phenoxy]ethoxy]benzene
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H17BrO3/c1-18-12-13-3-2-4-16(11-13)20-10-9-19-15-7-5-14(17)6-8-15/h2-8,11H,9-10,12H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OQAGKUCSFTZVOD-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
COCC1=CC(=CC=C1)OCCOC2=CC=C(C=C2)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COCC1=CC(=CC=C1)OCCOC2=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