Chemical ID: 5642906

CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4
Chemical ID:
5642906
Name [?]:
4-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-5-methyl-1H-pyrazol-3-yl]-6-ethyl-benzene-1,3-diol
SMILES [?]:
CCc1cc(c(cc1O)O)c2c(c([nH]n2)C)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,16,2,18,19,25,24,4,22,7,13,3,17,5,8,6,20,21,12,11,14,15,9,10,26,23/rA:26nCCCCCCCCOOCCCNNCCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s5;s11;d12;s13;d11s14;s13;s12;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N2O4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.12653
Area:529.246
Solvation:-5.10462
Coulombic:-58.0108
Bond Count [?]
All:29
Single:21
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:352.384
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.24
LogP (Chemaxon):3.77

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Descriptor Annotations

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