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Chemical ID: 6629615
Chemical ID:
6629615
Name [?]:
[2-ethoxy-4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3cccc4c3cccc4
InChi [?]:
InChI=1/C31H30N2O6/c1-3-18-37-25-15-13-24(14-16-25)31(35)39-28-17-12-22(19-29(28)36-4-2)20-32-33-30(34)21-38-27-11-7-9-23-8-5-6-10-26(23)27/h5-17,19-20H,3-4,18,21H2,1-2H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,22,2,21,38,37,32,39,33,36,31,16,7,9,6,10,15,3,18,23,28,17,34,8,5,35,30,14,19,26,11,24,25,27,12,20,4,29,13/E:(13,14)(15,16)/rA:39nCCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;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: | 0 |
ZAP Information [?]
Total: | 12.0736 |
Area: | 831.527 |
Solvation: | -8.71461 |
Coulombic: | -62.4597 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 526.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.21 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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