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2
7.1962
8.9446
5.4641
5.4641
5.4641
4.5981
3.732
9.8622
8.9561
9.8622
8.0622
8.0622
8.9561
7.1962
10.3588
10.8622
6.3301
7.1962
6.3301
6.3301
8.0622
5.4641
6.3301
8.0622
7.1962
4.5981
4.5981
3.732
2.866
4.5981
3.732
2.866
4.5981
3.732
9.3497
8.5515
10.0712
10.473
6.6592
10.897
10.6668
9.8207
10.8646
11.4822
10.8598
8.5991
5.4641
4.9272
5.7932
8.5991
7.1962
4.386
3.9875
3.1951
2.3291
5.135
5.135
3.112
3.732
4.352
-3.81
4.19
1.1554
1.19
-0.81
4.19
1.69
-0.81
3.7108
4.2247
2.6692
2.69
3.69
2.1553
2.19
4.5788
3.7147
2.69
1.19
3.69
0.69
0.69
2.19
-0.31
-0.31
-0.81
0.69
-0.31
-1.81
-2.31
-2.31
-3.81
-3.31
-3.31
-4.81
4.7037
4.6944
2.0855
2.7753
1.88
4.2708
5.1169
4.8867
3.0947
3.7171
4.3347
1
4.81
3.88
-0.62
-0.62
-1.43
1.2726
0.5823
-0.5
-2
-2
-3.62
-4.81
-5.43
-4.81
3
8
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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
978
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3800040000000000000000000000000000000000306081000000000000814000001E02100000000F0EA1982232C682C004009806A5525002A20800212700088801466EC90EA632C5B39F8F3828E4D411D8E90F98CCE0CF88000000020900001000000004120000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chloro-4-methyl-phenyl)acetamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-1-benzopyran-4-yl)phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-(2-azanyl-3-cyano-7,7-dimethyl-5-oxidanylidene-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chloranyl-4-methyl-phenyl)ethanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[2-(2-amino-3-cyano-5-keto-7,7-dimethyl-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chloro-4-methyl-phenyl)acetamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C27H26ClN3O4/c1-15-8-9-16(10-19(15)28)31-23(33)14-34-21-7-5-4-6-17(21)24-18(13-29)26(30)35-22-12-27(2,3)11-20(32)25(22)24/h4-10,24H,11-12,14,30H2,1-3H3,(H,31,33)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
QFYGETJLKKCMTJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
491.161184
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C27H26ClN3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
491.96604
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC=C2C3C(=C(OC4=C3C(=O)CC(C4)(C)C)N)C#N)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C=C(C=C1)NC(=O)COC2=CC=CC=C2C3C(=C(OC4=C3C(=O)CC(C4)(C)C)N)C#N)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
114
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
491.161184
35
1
0
1
0
0
0
0
1
30