3538084
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255
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3.732
4.5981
2.866
4.5981
2.866
2
2.866
2
4.5981
3.732
4.5981
3.732
3.732
5.4641
4.5981
4.5981
2.866
4.5981
2.866
3.732
5.4641
5.4641
3.732
3.732
5.4641
3.732
4.5981
4.5981
3.0781
3.4766
1.788
1.3894
2.654
2.2554
1.38
2
2.62
3.1951
6.001
5.135
2.3291
5.135
2.3291
3.1951
6.001
6.001
3.1951
6.001
3.1951
-4.75
-0.25
-0.25
7.75
-6.25
-6.75
-5.25
-7.75
2.75
-3.75
3.75
-1.75
2.25
2.25
0.75
-3.25
-3.25
-2.25
-2.25
1.25
1.25
4.25
4.25
-0.75
5.25
5.25
5.75
6.75
-6.8326
-6.1423
-6.1674
-6.8577
-4.6674
-5.3577
-7.75
-8.37
-7.75
2.56
2.56
-3.56
-3.56
-1.94
-1.94
0.94
0.94
3.94
3.94
5.56
5.56
8
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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
515
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
00000371E07A30000000000000000000000000000000000000003060C0000000000000015000001E00000000000C04A19802320E80000400980620D208002208002420000888010608C80CA63284351A823B20A4C01108A98F88ECFCCEE000000000000000C000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(4-cyanophenyl)phenyl] 4-butoxybenzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-butoxybenzoic acid [4-(4-cyanophenyl)phenyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(4-cyanophenyl)phenyl] 4-butoxybenzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(4-cyanophenyl)phenyl] 4-butoxybenzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-butoxybenzoic acid [4-(4-cyanophenyl)phenyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H21NO3/c1-2-3-16-27-22-12-10-21(11-13-22)24(26)28-23-14-8-20(9-15-23)19-6-4-18(17-25)5-7-19/h4-15H,2-3,16H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MIXLOGRTFYAHAZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
371.152144
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H21NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
371.42844
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
59.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
371.152144
28
0
0
0
0
0
0
0
1
1