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Chemical ID: 6646624
Chemical ID:
6646624
Name [?]:
[4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3)Oc4cccc5c4cccc5
InChi [?]:
InChI=1/C31H24N2O4/c1-21(36-29-15-7-11-24-9-3-5-13-27(24)29)30(34)33-32-20-22-16-18-25(19-17-22)37-31(35)28-14-6-10-23-8-2-4-12-26(23)28/h2-21H,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,25,36,24,35,19,30,26,37,20,31,23,34,18,29,9,13,10,12,7,2,8,21,32,11,22,33,17,28,3,15,6,5,4,16,27,14/E:(16,17)(18,19)/rA:37cCCCONNCCCCCCCOCOCCCCCCCCCCOCCCCCCCCCC/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;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H24N2O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5598 |
Area: | 745.315 |
Solvation: | -6.07312 |
Coulombic: | -50.1037 |
Bond Count [?]
All: | 41 |
Single: | 25 |
Double: | 16 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.24 |
LogP (Chemaxon): | 6.79 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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