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Chemical ID: 6624796
Chemical ID:
6624796
Name [?]:
[1-[2-(2,4-dichlorophenoxy)butanoylaminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
CCC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccccc3)Oc4ccc(cc4Cl)Cl
InChi [?]:
InChI=1/C28H22Cl2N2O4/c1-2-24(35-26-15-13-20(29)16-23(26)30)27(33)32-31-17-22-21-11-7-6-8-18(21)12-14-25(22)36-28(34)19-9-4-3-5-10-19/h3-17,24H,2H2,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,2,25,24,26,13,12,14,23,27,11,16,31,17,30,33,8,15,22,32,10,9,34,3,18,29,4,20,36,35,7,6,5,21,28,19/E:(4,5)(9,10)/rA:36cCCCCONNCCCCCCCCCCCOCOCCCCCCOCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;d9s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s3;s28;s29;d30;s31;d32;d29s33;s34;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H22Cl2N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0982 |
Area: | 730.107 |
Solvation: | -5.15451 |
Coulombic: | -50.5117 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 521.391 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.57 |
LogP (Chemaxon): | 7.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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