Chemical ID: 6624670

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3cc(c(c(c3)OC)OC)OC
Chemical ID:
6624670
Name [?]:
[2-methoxy-4-[(3,4,5-trimethoxybenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C25H23ClN2O7/c1-31-20-11-15(5-10-19(20)35-25(30)16-6-8-18(26)9-7-16)14-27-28-24(29)17-12-21(32-2)23(34-4)22(13-17)33-3/h5-14H,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,31,35,33,6,13,17,14,16,7,4,29,25,19,5,12,24,15,8,3,28,26,27,22,10,18,20,21,23,11,2,30,34,32,9/E:(2,3)(6,7)(8,9)(12,13)(21,22)(32,33)/rA:35nCOCCCCCCOCOCCCCCCClCNNCOCCCCCCOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23ClN2O7
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:8.22373
Area:731.474
Solvation:-10.0631
Coulombic:-67.098
Bond Count [?]
All:37
Single:25
Double:12
Rotors:11
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:498.912
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:5.11
LogP (Chemaxon):3.98

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