6317938
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9.8744
6.3301
10.1851
3.732
4.5981
14.458
12.958
8.9282
8.9282
10.458
9.8744
7.1962
8.0622
8.0622
7.1962
5.4641
11.458
11.958
5.4641
4.5981
11.458
12.958
12.958
11.958
13.458
2.866
13.458
2
14.958
8.0622
8.0622
5.4641
6.6592
11.768
6.0841
5.4641
4.8441
10.838
13.268
11.648
14.078
2.4675
3.2646
2.31
1.4631
1.69
14.4211
15.268
15.495
0.4827
0.2874
3.0427
0.7874
-0.7126
-2.1767
-3.0427
1.7874
0.7874
1.2874
2.0922
0.7874
0.2874
2.2874
1.7874
0.7874
1.2874
0.4214
1.7874
0.2874
-0.4446
0.4214
-1.3106
-1.3106
-0.4446
0.2874
-2.1767
0.7874
-3.0427
-0.3326
2.9074
0.1674
2.0974
1.8244
1.7874
2.4074
1.7874
-0.4446
0.9583
-1.8476
-0.4446
-0.1875
-0.1875
1.3244
1.0974
0.2505
-3.3527
-3.5796
-2.7327
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
648
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
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
00000371E0783800000000000000000000000000000120000000306000000000000048014000001A00000000000C14A09802320E800004008802A0D208020208002420000888014608C80D273684351E823960A5E0150AA98788ECBCCE6000000800080000C000001000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 4-[(Z)-[6-(2-ethoxy-1-methyl-2-oxo-ethoxy)-3-oxo-benzofuran-2-ylidene]methyl]benzoate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(Z)-[6-(1-ethoxy-1-oxopropan-2-yl)oxy-3-oxo-2-benzofuranylidene]methyl]benzoic acid methyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 4-[(Z)-[6-(1-ethoxy-1-oxopropan-2-yl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
methyl 4-[(Z)-[6-(1-ethoxy-1-oxidanylidene-propan-2-yl)oxy-3-oxidanylidene-1-benzofuran-2-ylidene]methyl]benzoate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-[(Z)-[6-(2-ethoxy-2-keto-1-methyl-ethoxy)-3-keto-coumaran-2-ylidene]methyl]benzoic acid methyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H20O7/c1-4-27-21(24)13(2)28-16-9-10-17-18(12-16)29-19(20(17)23)11-14-5-7-15(8-6-14)22(25)26-3/h5-13H,4H2,1-3H3/b19-11-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
YGOZFZNWYQVBBT-ODLFYWEKSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
396.120903
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H20O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
396.39
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C(C)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=C(C=C3)C(=O)OC)O2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC(=O)C(C)OC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=C(C=C3)C(=O)OC)/O2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
88.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
396.120903
29
1
0
1
1
1
0
0
1
1