1567880
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4.5981
6.3301
9.8602
4.5981
6.3301
10.7321
14.1807
15.0525
14.1846
7.1962
7.1962
8.9962
8.0901
8.0901
6.3301
11.5923
8.9962
13.3243
5.4641
12.4602
13.3205
5.4641
11.5884
10.7282
12.4525
14.1923
3.732
3.732
2.866
2.866
2
2
8.0829
8.0829
9.5319
12.4626
11.0503
4.9272
12.4501
13.8843
14.7304
14.5002
2.866
2.866
1.4631
1.4631
0.2296
0.2296
0.2537
-1.7704
-2.7704
-1.2429
2.7704
1.2738
1.7704
-1.2704
-0.2704
-0.2496
0.2642
-1.8051
-1.7704
0.2604
-1.2912
0.2671
-1.2704
-0.2362
1.2671
-0.2704
1.2604
-0.2429
1.7637
-0.2296
-1.2704
-0.2704
-1.7704
0.2296
-1.2704
-0.2704
0.8842
-2.425
-1.6033
-0.8562
1.5683
0.0396
2.3837
-0.7677
-0.5375
0.3086
-2.3904
0.8496
-1.5804
0.0396
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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
766
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07A38000400000000000000000000000000000000003060C1000000000000815000001E02040000000C0EA1982232CE801044008902A4D24B02820800242740288801466FCA0C273785B79F823B60E5E01508E987D8FDEDDE28000208000A08005000041000141000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(2-chlorophenoxy)-4-oxo-chromen-7-yl] 3-methyl-4-nitro-benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-methyl-4-nitrobenzoic acid [3-(2-chlorophenoxy)-4-oxo-1-benzopyran-7-yl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(2-chlorophenoxy)-4-oxochromen-7-yl] 3-methyl-4-nitrobenzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[3-(2-chloranylphenoxy)-4-oxidanylidene-chromen-7-yl] 3-methyl-4-nitro-benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
3-methyl-4-nitro-benzoic acid [3-(2-chlorophenoxy)-4-keto-chromen-7-yl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C23H14ClNO7/c1-13-10-14(6-9-18(13)25(28)29)23(27)31-15-7-8-16-20(11-15)30-12-21(22(16)26)32-19-5-3-2-4-17(19)24/h2-12H,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
ZKOOIUNLFURQJJ-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
451.045879
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H14ClNO7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
451.81276
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C=CC(=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=CC=C4Cl)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C=CC(=C1)C(=O)OC2=CC3=C(C=C2)C(=O)C(=CO3)OC4=CC=CC=C4Cl)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
108
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
451.045879
32
0
0
0
0
0
0
0
1
1