5914128
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1
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7
5
9
13
15
28
1
1
1
5
255
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5.855
10.1279
8.6279
4.5981
5.5443
4.5981
6.1279
3.732
5.5443
3.732
2.866
2.866
7.1279
3.732
7.6279
2
8.6279
7.1279
9.1279
7.6279
8.6279
9.1279
10.6279
5.2933
6.0817
3.732
2.3291
7.4379
3.112
3.732
4.352
2.31
1.4631
1.69
6.5079
9.7479
7.3179
8.9379
10.091
10.9379
11.1648
2.1767
0.4214
1.2874
-0.0786
-0.3833
0.9214
0.4214
-0.5786
1.2261
1.4214
0.9214
-0.0786
0.4214
-1.5786
-0.4446
1.4214
-0.4446
-1.3106
-1.3106
-2.1767
-2.1767
0.4214
-0.4446
-0.9502
-0.6925
2.0414
-0.3886
0.9583
-1.5786
-2.1986
-1.5786
1.9584
1.7314
0.8845
-1.3106
-1.3106
-2.7136
-2.7136
-0.7546
-0.9815
-0.1346
8
8
8
8
8
8
8
8
8
8
8
8
4
4
6
8
10
11
15
15
17
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20
6
8
10
12
11
12
17
18
19
20
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21
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
507
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783000000000000000000000000000000180000000306000000000000060014000001A00000000000C048098023208800004008802A0D208000200002400000888010008C808263280351880310024C00108A98788C8E08EC0000200001000008000040000200000000008000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 2-[(E)-(4,6-dimethyl-1-oxo-indan-2-ylidene)methyl]benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(E)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]benzoic acid methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 2-[(E)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 2-[(E)-(5,7-dimethyl-3-oxidanylidene-1H-inden-2-ylidene)methyl]benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(E)-(1-keto-4,6-dimethyl-indan-2-ylidene)methyl]benzoic acid methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H18O3/c1-12-8-13(2)17-11-15(19(21)18(17)9-12)10-14-6-4-5-7-16(14)20(22)23-3/h4-10H,11H2,1-3H3/b15-10+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MYOYKPSCVFGEAR-XNTDXEJSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.125594
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H18O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.35512
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C2CC(=CC3=CC=CC=C3C(=O)OC)C(=O)C2=C1)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C2C/C(=C\C3=CC=CC=C3C(=O)OC)/C(=O)C2=C1)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
43.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.125594
23
0
0
0
1
1
0
0
1
31