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Chemical ID: 6647475
Chemical ID:
6647475
Name [?]:
[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)OCCCC
InChi [?]:
InChI=1/C31H36N2O6/c1-4-6-8-23-9-14-27(15-10-23)38-22-30(34)33-32-21-24-11-18-28(29(20-24)36-3)39-31(35)25-12-16-26(17-13-25)37-19-7-5-2/h9-18,20-21H,4-8,19,22H2,1-3H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,39,25,2,38,3,37,4,6,10,19,30,34,7,9,31,33,20,36,23,17,12,5,18,29,32,8,21,22,13,27,16,15,14,28,24,35,11,26/E:(9,10)(12,13)(14,15)(16,17)/rA:39nCCCCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1107 |
Area: | 875.883 |
Solvation: | -8.78639 |
Coulombic: | -62.1562 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 17 |
Chiral: | 1 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 532.627 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 8.13 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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