5713238
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25
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2
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255
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5.4641
2
3.732
6.3301
3.732
3.732
5.4641
2.866
4.5981
5.4641
6.3301
4.5981
4.5981
4.5981
2.866
4.5981
3.732
6.3301
4.5981
5.4641
3.1951
5.135
6.8671
4.0611
5.135
4.0611
2.3291
5.135
6.8671
4.0611
5
-2
-5
0.5
-1
-2
2
-2.5
-2.5
1
2.5
2.5
-0.5
0.5
-3.5
-3.5
-4
3.5
3.5
4
-0.69
-2.19
2.19
2.19
-0.81
0.81
-3.81
-3.81
3.81
3.81
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
356
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0722000061000000000000000000000000000000000306000000000000000014000001E0250000001AC0EC1982430C082C000008802A45640008200002507040888810866E8082032C19791C4210860900048CBD71888808E02004000008000100400800001000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-1-(4-bromophenyl)-3-(2,4-dichloroanilino)prop-2-en-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-1-(4-bromophenyl)-3-(2,4-dichloroanilino)-2-propen-1-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-1-(4-bromophenyl)-3-(2,4-dichloroanilino)prop-2-en-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-1-(4-bromophenyl)-3-[(2,4-dichlorophenyl)amino]prop-2-en-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(E)-1-(4-bromophenyl)-3-(2,4-dichloroanilino)prop-2-en-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C15H10BrCl2NO/c16-11-3-1-10(2-4-11)15(20)7-8-19-14-6-5-12(17)9-13(14)18/h1-9,19H/b8-7+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
WOVNMQVPXPZGDE-BQYQJAHWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
368.932281
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H10BrCl2NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
371.056
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC(=CC=C1C(=O)C=CNC2=C(C=C(C=C2)Cl)Cl)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC(=CC=C1C(=O)/C=C/NC2=C(C=C(C=C2)Cl)Cl)Br
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
29.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
368.932281
20
0
0
0
1
1
0
0
1
3