323263
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255
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6.064
4.8569
5.8228
4.5981
5.564
4.3569
6.6888
3.732
3.732
4.8569
3.3569
2.866
7.5549
6.6888
4.5981
4.3569
2.8569
2.866
8.4209
7.5549
2
3.3569
4.5981
8.4209
3.732
3.1951
5.4769
3.0469
7.5549
6.1519
5.135
4.6669
2.2369
2.3291
8.9578
7.5549
2.31
1.4631
1.69
5.135
3.0469
8.9578
3.732
-1.1568
0.9339
0.6751
-0.032
-0.2908
1.8
1.1751
-0.532
-1.532
2.666
1.8
-2.032
0.6751
2.1751
-2.032
3.532
2.666
-3.032
1.1751
2.6751
-1.532
3.532
-3.032
2.1751
-3.532
-0.222
2.666
1.263
0.0551
2.4851
-1.722
4.0689
2.666
-3.342
0.8651
3.2951
-0.9951
-1.222
-2.0689
-3.342
4.0689
2.4851
-4.152
1
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
555
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07820000000000000000000000000004000000000003060C0000000000000015000001A00000000000C048098003200800000008802A05200000200002000000888010000C80820328015108020002080000889870888C08E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(o-tolylmethylene)-2,3-diphenyl-cyclobut-2-en-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(2-methylphenyl)methylidene]-2,3-diphenyl-1-cyclobut-2-enone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(2-methylphenyl)methylidene]-2,3-diphenylcyclobut-2-en-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-[(2-methylphenyl)methylidene]-2,3-diphenyl-cyclobut-2-en-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-(2-methylbenzylidene)-2,3-diphenyl-cyclobut-2-en-1-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C24H18O/c1-17-10-8-9-15-20(17)16-21-22(18-11-4-2-5-12-18)23(24(21)25)19-13-6-3-7-14-19/h2-16H,1H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JGUPXKNKQKZSPJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
322.135765
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H18O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
322.39912
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=CC=C1C=C2C(=C(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=CC=CC=C1C=C2C(=C(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
17.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
322.135765
25
0
0
0
1
0
1
0
1
6