Chemical ID: 6647475

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)OCCCC
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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