Chemical ID: 6624796

CCC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccccc3)Oc4ccc(cc4Cl)Cl
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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