Chemical ID: 6647193

COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccccc3
Chemical ID:
6647193
Name [?]:
[4-(benzamidoiminomethyl)-2-methoxy-phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H20N2O5/c1-28-19-11-9-18(10-12-19)23(27)30-20-13-8-16(14-21(20)29-2)15-24-25-22(26)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,19,28,27,29,26,30,14,5,7,4,8,13,16,20,15,25,6,3,12,17,23,9,21,22,24,10,2,18,11/E:(4,5)(6,7)(9,10)(11,12)/rA:30nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20N2O5
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.68939
Area:641.067
Solvation:-6.33729
Coulombic:-55.2733
Bond Count [?]
All:32
Single:20
Double:12
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:404.415
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.06
LogP (Chemaxon):3.97

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