70362406
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3.732
2.866
4.5981
8.9282
2
5.4641
3.732
4.5981
4.5981
5.4641
6.3301
6.3301
5.4641
6.3301
4.5981
7.1962
6.3301
2.866
8.0622
7.1962
8.0622
2
4.269
4.0611
6.8671
5.4641
4.2881
5.135
4.9081
6.8671
7.1962
5.7932
7.1962
8.5991
1.69
1.4631
2.31
9.4651
-1
-3.5
2.5
2
-2
1
-2
-0.5
0.5
2
2.5
0.5
-1
-0.5
-2.5
2
3.5
-2.5
2.5
4
3.5
-4
-1.69
0.81
0.81
-1.62
-3.0369
-2.81
-1.9631
-0.81
1.38
3.81
4.62
3.81
-3.4631
-4.31
-4.5369
2.31
8
8
3
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
395
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263286351E827920A4C0110AB9878AC8F08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-[3-(3-hydroxybenzoyl)phenoxy]propanoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-[(3-hydroxyphenyl)-oxomethyl]phenoxy]propanoic acid methyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-[3-(3-hydroxybenzoyl)phenoxy]propanoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 2-[3-(3-hydroxyphenyl)carbonylphenoxy]propanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(3-hydroxybenzoyl)phenoxy]propionic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H16O5/c1-11(17(20)21-2)22-15-8-4-6-13(10-15)16(19)12-5-3-7-14(18)9-12/h3-11,18H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MJIFUCOUMINBFP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
300.099774
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H16O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
300.30594
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(=O)OC)OC1=CC=CC(=C1)C(=O)C2=CC(=CC=C2)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(=O)OC)OC1=CC=CC(=C1)C(=O)C2=CC(=CC=C2)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
72.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
300.099774
22
1
0
1
0
0
0
0
1
3