ChemDB: Chemical Search
Download
Chemical ID: 6646772
Chemical ID:
6646772
Name [?]:
[4-[2-(4-phenylphenoxy)propanoylaminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4ccc(cc4)c5ccccc5
InChi [?]:
InChI=1/C33H26N2O4/c1-23(38-28-20-16-26(17-21-28)25-8-3-2-4-9-25)32(36)35-34-22-24-14-18-29(19-15-24)39-33(37)31-13-7-11-27-10-5-6-12-30(27)31/h2-23H,1H3,(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,37,36,38,25,24,19,35,39,26,20,23,18,9,13,30,32,10,12,29,33,7,2,8,34,31,21,28,11,22,17,3,15,6,5,4,16,27,14/E:(3,4)(8,9)(14,15)(16,17)(18,19)(20,21)/rA:39cCCCONNCCCCCCCOCOCCCCCCCCCCOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s2;s27;s28;d29;s30;d31;d28s32;s31;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H26N2O4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8057 |
Area: | 799.28 |
Solvation: | -6.17627 |
Coulombic: | -50.8225 |
Bond Count [?]
All: | 43 |
Single: | 26 |
Double: | 17 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 514.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.91 |
LogP (Chemaxon): | 7.47 |
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 |
---|