55027294
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255
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5.4641
3.732
5.4641
2.866
2
3.732
2.866
4.5981
3.732
4.5981
4.5981
4.5981
2
5.4641
6.3301
4.5981
6.3301
4.5981
5.4641
1.788
1.3894
2.3291
4.8101
5.2087
3.732
4.386
3.9875
5.135
5.135
1.38
2
2.62
6.8671
4.0611
6.8671
4.0611
5
-1
1
-3.5
-4
-2
-2.5
-0.5
-4
0.5
-2.5
-3.5
-5
2
2.5
2.5
3.5
3.5
4
-3.4174
-4.1077
-2.19
-1.0826
-0.3923
-4.62
1.0826
0.3923
-2.19
-3.81
-5
-5.62
-5
2.19
2.19
3.81
3.81
8
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
239
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
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
00000371E0783000001000000000000000000000000000000000306000000000000000014000001A0040000001AC04A098023206800004008002204200000208002020040888000608A80D262284311A823820A4C0110AAA1780C0B00E00100100000000000020020000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-bromanyl-4-[2-(3-ethylphenoxy)ethoxy]benzene
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-bromo-4-[2-(3-ethylphenoxy)ethoxy]benzene
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H17BrO2/c1-2-13-4-3-5-16(12-13)19-11-10-18-15-8-6-14(17)7-9-15/h3-9,12H,2,10-11H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GLIBNEFCAHKJHP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
320.041192
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H17BrO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
321.20898
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1=CC(=CC=C1)OCCOC2=CC=C(C=C2)Br
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1=CC(=CC=C1)OCCOC2=CC=C(C=C2)Br
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
18.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
320.041192
19
0
0
0
0
0
0
0
1
1