Chemical ID: 6629135

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3cccc(c3)Cl
Chemical ID:
6629135
Name [?]:
[4-[2-(3-chlorophenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3cccc(c3)Cl
InChi [?]:
InChI=1/C27H27ClN2O6/c1-4-14-34-22-11-9-20(10-12-22)27(32)36-24-13-8-19(15-25(24)33-3)17-29-30-26(31)18(2)35-23-7-5-6-21(28)16-23/h5-13,15-18H,4,14H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,28,21,2,32,33,31,16,7,9,6,10,15,3,18,35,22,27,17,8,34,5,30,14,19,25,11,36,23,24,26,12,20,4,29,13/E:(9,10)(11,12)/rA:36cCCCOCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s27;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27ClN2O6
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.6569
Area:791.57
Solvation:-8.13231
Coulombic:-62.3099
Bond Count [?]
All:38
Single:26
Double:12
Rotors:13
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:510.966
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:6.67
LogP (Chemaxon):5.61

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Descriptor Annotations

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