60411956
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255
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4.5981
2.866
6.3301
4.5981
6.3301
6.3301
7.1962
5.4641
5.4641
7.1962
5.4641
5.4641
4.5981
4.5981
5.4641
3.732
3.732
5.4641
4.5981
2
7.1962
3.732
6.8671
4.8535
5.252
7.4082
7.8067
6.8671
7.8162
6.0841
5.4641
4.8441
7.1962
6.5762
6.001
4.0611
6.001
3.1951
2.31
1.4631
1.69
7.5062
7.7331
6.8862
3.422
3.1951
4.042
2
-3
-3
-4
2
3
3.5
3.5
4.5
4.5
1.5
0.5
-1
0
-1.5
-1.5
-2.5
-2.5
-3
-2.5
-2.5
-4.5
2.69
3.6077
2.9174
2.9174
3.6077
1.69
4.5
4.5
5.12
4.5
5.12
4.5
0.19
0.31
-1.19
-1.19
-1.9631
-2.19
-3.0369
-3.0369
-2.19
-1.9631
-3.9631
-4.81
-5.0369
8
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19
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
341
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A3800000000000000000000000000000000000000300000000000000000010000001E00100000000C2CC19806320682C004008802215210008208002020000888800E88C80D272284311A84302225D6158AA98780E01C0E20000108000040004000021000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-(1-ethylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-pentan-3-yl-3-(3,4,5-trimethoxyphenyl)-2-propenamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-pentan-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-pentan-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-(1-ethylpropyl)-3-(3,4,5-trimethoxyphenyl)acrylamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H25NO4/c1-6-13(7-2)18-16(19)9-8-12-10-14(20-3)17(22-5)15(11-12)21-4/h8-11,13H,6-7H2,1-5H3,(H,18,19)/b9-8+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
UVKICQRXIJMMJV-CMDGGOBGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
307.178358
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H25NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
307.3847
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(CC)NC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(CC)NC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
56.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
307.178358
22
0
0
0
1
1
0
0
1
2