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Chemical ID: 6629796
Chemical ID:
6629796
Name [?]:
[2-ethoxy-4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3cccc4c3cccc4
InChi [?]:
InChI=1/C31H30N2O6/c1-4-36-25-16-14-24(15-17-25)31(35)39-28-18-13-22(19-29(28)37-5-2)20-32-33-30(34)21(3)38-27-12-8-10-23-9-6-7-11-26(23)27/h6-21H,4-5H2,1-3H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,21,28,2,20,38,37,32,39,33,36,31,15,6,8,5,9,14,17,22,27,16,34,7,4,35,30,13,18,25,10,23,24,26,11,3,19,29,12/E:(14,15)(16,17)/rA:39cCCOCCCCCCCOOCCCCCCOCCCNNCOCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s27;s29;s30;d31;s32;d33;d30s34;s35;d36;s37;s34d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H30N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7305 |
Area: | 806.697 |
Solvation: | -8.43688 |
Coulombic: | -62.8479 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 526.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.38 |
LogP (Chemaxon): | 5.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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