Chemical ID: 5278753

CCOc1ccc(c(c1)O)c2c(c([nH]n2)C)c3ccc(c(c3)OC)OC
Chemical ID:
5278753
Name [?]:
2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-5-ethoxy-phenol
SMILES [?]:
CCOc1ccc(c(c1)O)c2c(c([nH]n2)C)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C20H22N2O4/c1-5-26-14-7-8-15(16(23)11-14)20-19(12(2)21-22-20)13-6-9-17(24-3)18(10-13)25-4/h6-11,23H,5H2,1-4H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,26,24,2,18,5,6,19,22,9,13,17,4,7,8,20,21,12,11,14,15,10,25,23,3/rA:26nCCOCCCCCCOCCCNNCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;s11;d12;s13;d11s14;s13;s12;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:6.85337
Area:565.006
Solvation:-7.27178
Coulombic:-46.8085
Bond Count [?]
All:28
Single:20
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:354.4
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.24
LogP (Chemaxon):3.46

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Descriptor Annotations

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