68978977
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255
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4.5981
6.3301
2.866
6.3301
4.5981
4.5981
4.5981
5.4641
3.732
5.4641
3.732
3.732
3.732
4.5981
2.866
4.5981
2.866
4.5981
3.732
5.4641
7.1962
2
5.4641
6.001
3.1951
3.52
3.1215
4.0611
2.3291
5.135
2.3291
5.135
3.732
6.001
6.8862
7.7331
7.5062
1.69
1.4631
2.31
6.3301
-1.56
1.44
1.44
4.44
4.44
1.44
-0.56
0.94
0.94
-0.06
-0.06
-2.06
-3.06
2.44
-3.56
-3.56
-4.56
-4.56
-5.06
2.94
0.94
0.94
3.94
-0.37
-0.37
-1.4774
-2.1677
2.75
-3.25
-3.25
-4.87
-4.87
-5.68
2.63
0.4031
0.63
1.4769
1.4769
0.63
0.4031
5.06
8
8
8
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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
375
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020000888000608C80C272284311A823820A5C01508B98780E02C0E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-3-(4-benzyloxy-2,6-dimethoxy-phenyl)prop-2-enoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-3-(2,6-dimethoxy-4-phenylmethoxyphenyl)-2-propenoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-3-(2,6-dimethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-3-(2,6-dimethoxy-4-phenylmethoxy-phenyl)prop-2-enoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-3-(4-benzoxy-2,6-dimethoxy-phenyl)acrylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H18O5/c1-21-16-10-14(23-12-13-6-4-3-5-7-13)11-17(22-2)15(16)8-9-18(19)20/h3-11H,12H2,1-2H3,(H,19,20)/b9-8+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OBLOKHWWYCFPAL-CMDGGOBGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
314.115424
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H18O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
314.33252
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC(=C1C=CC(=O)O)OC)OCC2=CC=CC=C2
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC(=C1/C=C/C(=O)O)OC)OCC2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
65
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
314.115424
23
0
0
0
1
1
0
0
1
1