Chemical ID: 5878994

CCCCOc1ccc(cc1)C(=O)Oc2cc(nn2c3ccc(cc3C)C)C
Chemical ID:
5878994
Name [?]:
[2-(2,4-dimethylphenyl)-5-methyl-pyrazol-3-yl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2cc(nn2c3ccc(cc3C)C)C
InChi [?]:
InChI=1/C23H26N2O3/c1-5-6-13-27-20-10-8-19(9-11-20)23(26)28-22-15-18(4)24-25(22)21-12-7-16(2)14-17(21)3/h7-12,14-15H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,2,3,22,8,10,7,11,21,4,24,16,23,25,17,9,6,20,15,12,18,19,13,5,14/E:(8,9)(10,11)/rA:28nCCCCOCCCCCCCOOCCCNNCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s25;s23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26N2O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.808
Area:635.149
Solvation:-3.07076
Coulombic:-34.5412
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:378.464
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.23
LogP (Chemaxon):5.23

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue