Chemical ID: 4130668

CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)C(C)Oc3cccc(c3)Cl
Chemical ID:
4130668
Name [?]:
[4-[2-(3-chlorophenoxy)propanoylaminoiminomethyl]-2-ethoxy-phenyl] 4-methoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)OC)C=NNC(=O)C(C)Oc3cccc(c3)Cl
InChi [?]:
InChI=1/C26H25ClN2O6/c1-4-33-24-14-18(8-13-23(24)35-26(31)19-9-11-21(32-3)12-10-19)16-28-29-25(30)17(2)34-22-7-5-6-20(27)15-22/h5-17H,4H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,27,20,2,31,32,30,7,14,18,15,17,8,5,34,21,26,6,13,33,16,29,9,4,24,11,35,22,23,25,12,19,3,28,10/E:(9,10)(11,12)/rA:35cCCOCCCCCCOCOCCCCCCOCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s6;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25ClN2O6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.0407
Area:772.508
Solvation:-8.27202
Coulombic:-61.7614
Bond Count [?]
All:37
Single:25
Double:12
Rotors:12
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:496.939
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:6.31
LogP (Chemaxon):5.14

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