69256660
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4.5981
7.1962
6.3301
2
5.4641
5.4641
4.5981
6.3301
4.5981
6.3301
3.732
3.732
5.4641
6.3301
4.5981
4.5981
5.4641
5.4641
2.866
2.866
8.0622
5.4641
6.8671
4.0611
3.1951
6.001
6.8671
4.0611
4.5981
6.001
5.4641
2.246
2.866
3.486
7.7522
8.5991
8.3722
0.25
0.75
-0.75
-2.25
0.75
1.75
-0.75
2.25
2.25
0.25
-1.25
-2.25
-1.25
3.25
3.25
-2.75
-2.25
3.75
-2.75
-3.75
0.25
0.13
1.94
1.94
-0.94
-0.94
3.56
3.56
-3.37
-2.56
4.37
-3.75
-4.37
-3.75
-0.2869
-0.06
0.7869
3
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
360
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000000000C14A09802320E800004008802A0D208020208002420000888014608C80D263284351E823920A4C0110AA9878AC8B08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-(3-acetylphenoxy)-2-phenyl-acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-acetylphenoxy)-2-phenylacetic acid methyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-(3-acetylphenoxy)-2-phenylacetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-(3-ethanoylphenoxy)-2-phenyl-ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-acetylphenoxy)-2-phenyl-acetic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H16O4/c1-12(18)14-9-6-10-15(11-14)21-16(17(19)20-2)13-7-4-3-5-8-13/h3-11,16H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GQVMEXFTFQEWFR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
284.104859
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H16O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
284.30654
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=CC=C1)OC(C2=CC=CC=C2)C(=O)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=CC=C1)OC(C2=CC=CC=C2)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
284.104859
21
1
0
1
0
0
0
0
1
2