Chemical ID: 6647295

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl
Chemical ID:
6647295
Name [?]:
[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccc(cc3)Cl
InChi [?]:
InChI=1/C28H29ClN2O6/c1-4-5-16-35-23-11-7-21(8-12-23)28(33)37-25-15-6-20(17-26(25)34-3)18-30-31-27(32)19(2)36-24-13-9-22(29)10-14-24/h6-15,17-19H,4-5,16H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,29,22,2,3,17,8,10,33,35,7,11,32,36,16,4,19,23,28,18,9,34,6,31,15,20,26,12,37,24,25,27,13,21,5,30,14/E:(7,8)(9,10)(11,12)(13,14)/rA:37cCCCCOCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s28;s30;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H29ClN2O6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.0876
Area:813.01
Solvation:-8.23768
Coulombic:-62.563
Bond Count [?]
All:39
Single:27
Double:12
Rotors:14
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:524.992
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:7.24
LogP (Chemaxon):6.0

Name Annotations

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Descriptor Annotations

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