Chemical ID: 6647554

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)Cl
Chemical ID:
6647554
Name [?]:
[4-[[2-(4-chlorophenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H27ClN2O6/c1-3-4-15-34-22-10-6-20(7-11-22)27(32)36-24-14-5-19(16-25(24)33-2)17-29-30-26(31)18-35-23-12-8-21(28)9-13-23/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,22,2,3,17,8,10,32,34,7,11,31,35,16,4,19,23,28,18,9,33,6,30,15,20,26,12,36,24,25,27,13,21,5,29,14/E:(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCl/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;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27ClN2O6
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:11.3749
Area:807.637
Solvation:-8.81604
Coulombic:-61.2996
Bond Count [?]
All:38
Single:26
Double:12
Rotors:14
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:510.966
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:6.71
LogP (Chemaxon):5.47

Name Annotations

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Descriptor Annotations

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