ChemDB: Chemical Search
Download
Chemical ID: 6631256
Chemical ID:
6631256
Name [?]:
[4-[[2-(4-isopropylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)C(C)C
InChi [?]:
InChI=1/C29H32N2O5/c1-4-5-18-34-25-16-10-24(11-17-25)29(33)36-27-12-6-22(7-13-27)19-30-31-28(32)20-35-26-14-8-23(9-15-26)21(2)3/h6-17,19,21H,4-5,18,20H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,35,36,2,3,17,19,30,32,8,10,16,20,29,33,7,11,4,21,26,34,18,31,9,6,28,15,24,12,22,23,25,13,5,27,14/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36nCCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s31;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H32N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8983 |
Area: | 814.5 |
Solvation: | -7.46419 |
Coulombic: | -54.8022 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 488.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.85 |
LogP (Chemaxon): | 6.39 |
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 |
---|