69703786
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5.4641
2.866
7.1962
3.732
4.5981
6.3301
7.1962
4.5981
5.4641
4.5981
3.732
3.732
3.732
5.4641
6.3301
3.732
5.4641
4.5981
2.866
4.5981
4.5981
2.866
3.732
6.3301
2.866
6.3301
2.866
3.732
2
3.732
2
3.732
2.866
4.5981
6.001
3.1951
6.001
3.1951
6.001
5.135
2.3291
5.135
2.3291
7.7331
2.2554
2.654
6.9501
6.3301
5.7101
3.422
3.1951
4.042
1.4631
4.269
1.4631
4.269
2.866
-0.25
-1.75
-1.25
2.75
-5.75
-2.75
-0.25
-1.75
-1.25
-2.75
-1.25
-0.25
-3.25
-3.25
-1.75
-4.25
-4.25
0.25
0.25
-4.75
1.25
1.25
1.75
0.25
3.25
1.25
4.25
-6.25
4.75
4.75
5.75
5.75
6.25
-1.13
-0.94
-2.94
-2.94
-4.56
-4.56
-0.06
-0.06
1.56
1.56
-1.56
3.3577
2.6674
1.25
1.87
1.25
-5.7131
-6.56
-6.7869
4.44
4.44
6.06
6.06
6.87
3
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
641
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07838000000000000000000000000000000000000003060C0000000000000015000001A00000800000D14A09802320E800006008802A0D208020208002420000888014608C80D263684351E827920A4E0110BA9878BCCF0CEA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-acetoxy-4-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-acetyloxy-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-acetyloxy-3-(4-methoxyphenyl)-4-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-acetyloxy-3-(4-methoxyphenyl)-4-oxidanylidene-4-(4-phenylmethoxyphenyl)butanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-acetoxy-4-(4-benzoxyphenyl)-4-keto-3-(4-methoxyphenyl)butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H24O7/c1-17(27)33-25(26(29)30)23(19-8-12-21(31-2)13-9-19)24(28)20-10-14-22(15-11-20)32-16-18-6-4-3-5-7-18/h3-15,23,25H,16H2,1-2H3,(H,29,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
APWPGJLVTHPIFI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.152203
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H24O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.46456
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OC(C(C1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)OC(C(C1=CC=C(C=C1)OC)C(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
99.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.152203
33
2
0
2
0
0
0
0
1
2