1179616
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6.3301
2.866
5.4641
3.732
2.866
3.732
7.1962
8.0622
6.3301
5.4641
4.5981
5.4641
4.5981
4.5981
6.3301
6.3301
3.732
4.5981
5.4641
3.732
5.4641
5.4641
4.5981
6.3301
2.866
2
7.1962
6.3301
4.0611
6.8671
6.8671
4.9272
6.001
4.5981
3.176
2.3291
2.556
1.69
1.4631
2.31
8.5991
8.0622
-3
-5
-1.5
-0.5
-3
-1.5
1.5
3
5
-0.5
0
1.5
-3
1
0
1
-3.5
-2
-3.5
-4.5
2.5
-4.5
-5
3
0
-3.5
2.5
4
1.31
-0.31
1.31
2.81
-4.81
-5.62
0.5369
0.31
-0.5369
-2.9631
-3.81
-4.0369
2.69
3.62
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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
662
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B3800060000000000000000000000000000000000306000000000000000014000001E02100000000C06819822320E80400400980621D21800A20800242540088801068BC80DA73785371A823B62A5E0110AAD8788C8308E20001121000948004000224200129000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(Z)-3-amino-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3,6-dichloro-2-methoxy-benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,6-dichloro-2-methoxybenzoic acid [4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,6-dichloro-2-methoxybenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(Z)-3-azanyl-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 3,6-bis(chloranyl)-2-methoxy-benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3,6-dichloro-2-methoxy-benzoic acid [4-[(Z)-3-amino-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H14Cl2N2O5/c1-26-15-8-10(7-11(9-22)18(23)24)3-6-14(15)28-19(25)16-12(20)4-5-13(21)17(16)27-2/h3-8H,1-2H3,(H2,23,24)/b11-7-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HOFCQRGFJYPTIK-XFFZJAGNSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
420.027977
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H14Cl2N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
421.23086
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=CC(=C1)C=C(C#N)C(=O)N)OC(=O)C2=C(C=CC(=C2OC)Cl)Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=CC(=C1)/C=C(/C#N)\C(=O)N)OC(=O)C2=C(C=CC(=C2OC)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
112
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
420.027977
28
0
0
0
1
1
0
0
1
2