Chemical ID: 4129011

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(=O)Nc3ccccc3C
Chemical ID:
4129011
Name [?]:
[2-ethoxy-4-[(o-tolylcarbamoylformyl)aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(=O)Nc3ccccc3C
InChi [?]:
InChI=1/C27H27N3O6/c1-4-34-21-13-11-20(12-14-21)27(33)36-23-15-10-19(16-24(23)35-5-2)17-28-30-26(32)25(31)29-22-9-7-6-8-18(22)3/h6-17H,4-5H2,1-3H3,(H,29,31)(H,30,32)
InChi Info:
AuxInfo=1/1/N:1,21,36,2,20,33,32,34,31,15,6,8,5,9,14,17,22,35,16,7,4,30,13,18,27,25,10,23,29,24,28,26,11,3,19,12/E:(11,12)(13,14)/rA:36nCCOCCCCCCCOOCCCCCCOCCCNNCOCONCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;d27;s27;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27N3O6
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:13.1266
Area:771.018
Solvation:-6.14882
Coulombic:-79.4866
Bond Count [?]
All:38
Single:25
Double:13
Rotors:13
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:489.52
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:5.16
LogP (Chemaxon):4.21

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