Chemical ID: 6644004

CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)OCc4ccccc4
Chemical ID:
6644004
Name [?]:
[4-[2-(4-benzyloxyphenoxy)propanoylaminoiminomethyl]-2-methoxy-phenyl] benzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C31H28N2O6/c1-22(38-27-16-14-26(15-17-27)37-21-23-9-5-3-6-10-23)30(34)33-32-20-24-13-18-28(29(19-24)36-2)39-31(35)25-11-7-4-8-12-25/h3-20,22H,21H2,1-2H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,15,37,22,36,38,21,23,35,39,20,24,9,28,30,27,31,10,13,7,33,2,34,8,19,29,26,11,12,3,17,6,5,4,18,14,32,25,16/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:39cCCCONNCCCCCCCOCOCOCCCCCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;s2;s25;s26;d27;s28;d29;d26s30;s29;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H28N2O6
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:11.8255
Area:822.892
Solvation:-8.7468
Coulombic:-63.594
Bond Count [?]
All:42
Single:27
Double:15
Rotors:13
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:524.564
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:6.98
LogP (Chemaxon):6.05

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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