ChemDB: Chemical Search
Download
Chemical ID: 4130201
Chemical ID:
4130201
Name [?]:
[4-[(4-butoxybenzoyl)aminoiminomethyl]-2-ethoxy-phenyl] 4-chlorobenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H27ClN2O5/c1-3-5-16-34-23-13-9-20(10-14-23)26(31)30-29-18-19-6-15-24(25(17-19)33-4-2)35-27(32)21-7-11-22(28)12-8-21/h6-15,17-18H,3-5,16H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,25,2,24,3,18,30,34,8,10,31,33,7,11,19,4,22,16,17,9,29,32,6,20,21,12,27,35,15,14,13,28,23,5,26/E:(7,8)(9,10)(11,12)(13,14)/rA:35nCCCCOCCCCCCCONNCCCCCCCOCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;s20;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4005 |
Area: | 783.777 |
Solvation: | -6.19396 |
Coulombic: | -56.4103 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.966 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.45 |
LogP (Chemaxon): | 6.04 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|