258620
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36
17
17
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
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12
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19
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20
9
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11
18
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17
11
10
8
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21
14
22
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24
16
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20
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36
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
255
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2
2
5
4.366
5
2.634
3.5
3.5
2.5
3.5
4.5
2.634
4.366
2.634
4.366
3.5
4.366
6
6.5
5.232
2.81
2.097
4.903
2.097
4.903
3.5
4.154
3.7554
5.8923
6.5826
5.542
5.769
7.0369
6.81
5.9631
4.922
0.866
-0.866
0.866
1.5
-0.866
1.5
0
-1
0
1
0
-1.5
-1.5
-2.5
-2.5
-3
2.5
0.866
1.732
3
0.5369
-1.19
-1.19
-2.81
-2.81
-3.62
3.0826
2.3923
0.2554
0.654
2.4631
3.31
1.422
2.269
2.042
3.5369
8
8
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8
12
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16
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
320
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0703800060000000000000000000000000000000000300000000000000000010000001A02000000000E03A098C2320880000400880220D2080002000020000008880100028808203689151082200025E00108880788C8E08F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
diethyl 2-(dichloromethyl)-2-phenyl-propanedioate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(dichloromethyl)-2-phenylpropanedioic acid diethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
diethyl 2-(dichloromethyl)-2-phenylpropanedioate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
diethyl 2-[bis(chloranyl)methyl]-2-phenyl-propanedioate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(dichloromethyl)-2-phenyl-malonic acid diethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H16Cl2O4/c1-3-19-12(17)14(11(15)16,13(18)20-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PQQFZYXCUFUEIV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
318.042564
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H16Cl2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
319.18044
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C(C1=CC=CC=C1)(C(Cl)Cl)C(=O)OCC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C(C1=CC=CC=C1)(C(Cl)Cl)C(=O)OCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
318.042564
20
0
0
0
0
0
0
0
1
1