Chemical ID: 6629796

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3cccc4c3cccc4
Chemical ID:
6629796
Name [?]:
[2-ethoxy-4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3cccc4c3cccc4
InChi [?]:
InChI=1/C31H30N2O6/c1-4-36-25-16-14-24(15-17-25)31(35)39-28-18-13-22(19-29(28)37-5-2)20-32-33-30(34)21(3)38-27-12-8-10-23-9-6-7-11-26(23)27/h6-21H,4-5H2,1-3H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,21,28,2,20,38,37,32,39,33,36,31,15,6,8,5,9,14,17,22,27,16,34,7,4,35,30,13,18,25,10,23,24,26,11,3,19,29,12/E:(14,15)(16,17)/rA:39cCCOCCCCCCCOOCCCCCCOCCCNNCOCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s27;s29;s30;d31;s32;d33;d30s34;s35;d36;s37;s34d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H30N2O6
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:11.7305
Area:806.697
Solvation:-8.43688
Coulombic:-62.8479
Bond Count [?]
All:42
Single:28
Double:14
Rotors:13
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:526.58
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:7.38
LogP (Chemaxon):5.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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