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Chemical ID: 6628365
Chemical ID:
6628365
Name [?]:
[2-ethoxy-4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)C(C)Oc3cccc4c3cccc4
InChi [?]:
InChI=1/C29H26N2O5/c1-3-34-27-18-21(16-17-26(27)36-29(33)23-11-5-4-6-12-23)19-30-31-28(32)20(2)35-25-15-9-13-22-10-7-8-14-24(22)25/h4-20H,3H2,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,25,2,16,15,17,35,34,29,36,14,18,30,33,28,7,8,5,19,24,6,31,13,32,27,9,4,22,11,20,21,23,12,3,26,10/E:(5,6)(11,12)/rA:36cCCOCCCCCCOCOCCCCCCCNNCOCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s24;s26;s27;d28;s29;d30;d27s31;s32;d33;s34;s31d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6987 |
Area: | 751.37 |
Solvation: | -7.08553 |
Coulombic: | -56.6103 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.04 |
LogP (Chemaxon): | 5.88 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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