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Chemical ID: 6632060
Chemical ID:
6632060
Name [?]:
[4-[2-(2-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)C(C)Oc3ccc4ccccc4c3
InChi [?]:
InChI=1/C30H28N2O5/c1-3-18-35-26-15-11-24(12-16-26)30(34)37-27-13-8-22(9-14-27)20-31-32-29(33)21(2)36-28-17-10-23-6-4-5-7-25(23)19-28/h4-17,19-21H,3,18H2,1-2H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,26,2,33,34,32,35,16,18,30,7,9,15,19,6,10,29,3,37,20,25,17,31,8,36,5,14,28,23,11,21,22,24,12,4,27,13/E:(8,9)(11,12)(13,14)(15,16)/rA:37cCCCOCCCCCCCOOCCCCCCCNNCOCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s25;s27;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5611 |
Area: | 784.953 |
Solvation: | -7.06274 |
Coulombic: | -55.9305 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.554 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.67 |
LogP (Chemaxon): | 6.34 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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