Chemical ID: 6629513

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cc(ccc3C)C(C)C
Chemical ID:
6629513
Name [?]:
[2-ethoxy-4-[[2-(5-isopropyl-2-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cc(ccc3C)C(C)C
InChi [?]:
InChI=1/C31H36N2O6/c1-6-16-37-26-13-11-24(12-14-26)31(35)39-27-15-9-23(17-29(27)36-7-2)19-32-33-30(34)20-38-28-18-25(21(3)4)10-8-22(28)5/h8-15,17-19,21H,6-7,16,20H2,1-5H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,22,38,39,36,2,21,34,16,33,7,9,6,10,15,3,18,31,23,28,37,35,17,8,32,5,14,30,19,26,11,24,25,27,12,20,4,29,13/E:(3,4)(11,12)(13,14)/rA:39nCCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;s32;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H36N2O6
All Atoms:39
Heavy Atoms:39
Chiral Atoms:0
ZAP Information [?]
Total:13.0411
Area:861.932
Solvation:-8.50722
Coulombic:-61.8308
Bond Count [?]
All:41
Single:29
Double:12
Rotors:15
Chiral:1
Rigid Segments:11
Chemical Properties
Molecular Weight:532.627
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:7.57
LogP (Chemaxon):6.56

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