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Chemical ID: 4130434
Chemical ID:
4130434
Name [?]:
[3-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 2,4-dichlorobenzoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C26H24Cl2N2O5/c1-2-3-13-33-20-8-10-21(11-9-20)34-17-25(31)30-29-16-18-5-4-6-22(14-18)35-26(32)23-12-7-19(27)15-24(23)28/h4-12,14-16H,2-3,13,17H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,3,21,20,22,30,7,11,8,10,29,4,24,32,18,13,19,31,6,9,23,28,33,14,26,35,34,17,16,15,27,5,12,25/E:(8,9)(10,11)/rA:35nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24Cl2N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4737 |
Area: | 803.518 |
Solvation: | -7.61425 |
Coulombic: | -53.5977 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.69 |
LogP (Chemaxon): | 6.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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