65326336
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255
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2
4.5981
2.866
5.4641
3.732
3.732
3.732
4.5981
3.732
4.5981
2.866
2.866
4.5981
5.4641
4.5981
5.4641
2.866
3.732
2
5.4641
3.52
3.1215
3.1951
5.135
2.2554
2.654
4.5981
6.001
6.001
2.3291
3.732
2.31
1.4631
1.69
4.8441
5.4641
6.0841
-1.5
0
4
-3.5
-1.5
-0.5
2.5
1
1.5
-2
3
-2
3
1.5
-3
2.5
-3
-3.5
4.5
-4.5
0.0826
-0.6077
1.19
-1.69
3.1077
2.4174
3.62
1.19
2.81
-3.31
-4.12
5.0369
4.81
3.9631
-4.5
-5.12
-4.5
8
8
8
8
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8
8
8
8
8
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5
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7
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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
274
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80C262284311A823820A4C01108AA17C0C0300E00100100000080000020020000010000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromanyl-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-bromo-4-methoxy-2-[[3-(methoxymethyl)phenoxy]methyl]benzene
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H17BrO3/c1-18-10-12-4-3-5-15(8-12)20-11-13-9-14(19-2)6-7-16(13)17/h3-9H,10-11H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SJWACGKISAAEAE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
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)OCC2=C(C=CC(=C2)OC)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COCC1=CC(=CC=C1)OCC2=C(C=CC(=C2)OC)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