6603901
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6.3301
2.866
9.7942
2
13.2583
15.8564
14.9904
4.5981
4.5981
5.4641
5.4641
3.732
3.732
7.1962
8.0622
5.4641
4.5981
5.4641
8.9282
2.866
10.6603
2.866
10.6603
11.5263
12.3923
11.5263
12.3923
14.1244
14.9904
4.386
3.9875
5.6762
6.0747
6.7976
7.5947
8.4607
7.6636
6.001
4.5981
6.0841
5.4641
4.8441
8.5297
9.3267
2.866
2.246
2.866
3.486
10.1233
11.5263
11.5263
12.9292
14.5229
13.7258
16.3933
0.25
0.25
0.25
-1.25
-1.75
-1.25
-2.75
0.25
1.25
-0.25
1.75
-0.25
-1.25
-0.25
0.25
-1.25
-1.75
2.75
-0.25
-1.75
-0.25
-2.75
-1.25
0.25
-1.25
-1.75
-0.25
-1.25
-1.75
1.8326
1.1423
1.1674
1.8577
-0.7249
-0.7249
0.7249
0.7249
-1.56
-2.37
2.75
3.37
2.75
-0.7249
-0.7249
0.87
-2.75
-3.37
-2.75
-1.56
0.87
-2.37
0.06
-0.7751
-0.7751
-1.56
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
501
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D273686351E827960A5E0150BB987C8ECECCE21000208000800004200041000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]phenoxy]acetic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)propoxy]phenoxy]ethanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)propoxy]phenoxy]acetic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.167853
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H26O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.43764
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
402.167853
29
0
0
0
0
0
0
0
1
9