69229505
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255
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2.5369
4.269
4.269
6.001
4.269
4.269
5.135
5.135
3.403
4.269
3.403
3.403
5.135
6.001
3.403
5.135
4.269
5.135
5.135
5.672
2.866
2.866
5.672
5.691
6.538
6.311
2.866
5.672
2
3.732
5.755
5.135
4.515
-1.095
-4.095
2.905
2.905
-1.095
-0.095
-1.595
-2.595
-1.595
-3.095
-2.595
0.405
0.405
-3.095
1.405
1.405
1.905
3.405
4.405
-1.285
-2.905
0.095
0.095
-3.6319
-3.405
-2.5581
1.715
1.715
-1.405
-4.405
4.405
5.025
4.405
8
8
8
8
8
8
8
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8
8
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8
5
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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
309
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703800000000000000000000000000000000000000306000000000000000014000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0F40EA0000208000800004000041000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-(2,4-dihydroxy-5-methyl-phenyl)phenyl] acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid [4-(2,4-dihydroxy-5-methylphenyl)phenyl] ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-(2,4-dihydroxy-5-methylphenyl)phenyl] acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-[5-methyl-2,4-bis(oxidanyl)phenyl]phenyl] ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid [4-(2,4-dihydroxy-5-methyl-phenyl)phenyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H14O4/c1-9-7-13(15(18)8-14(9)17)11-3-5-12(6-4-11)19-10(2)16/h3-8,17-18H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QZRVXYCPWVHUTB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
258.089209
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H14O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
258.26926
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=C(C(=C1)C2=CC=C(C=C2)OC(=O)C)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=C(C(=C1)C2=CC=C(C=C2)OC(=O)C)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
66.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
258.089209
19
0
0
0
0
0
0
0
1
9