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Chemical ID: 6627570
Chemical ID:
6627570
Name [?]:
[2-ethoxy-4-[2-(2-naphthyloxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)C(C)Oc3ccc4ccccc4c3
InChi [?]:
InChI=1/C29H25ClN2O5/c1-3-35-27-16-20(8-15-26(27)37-29(34)22-9-12-24(30)13-10-22)18-31-32-28(33)19(2)36-25-14-11-21-6-4-5-7-23(21)17-25/h4-19H,3H2,1-2H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,26,2,33,34,32,35,7,14,18,30,15,17,29,8,5,37,20,25,6,31,13,36,16,28,9,4,23,11,19,21,22,24,12,3,27,10/E:(9,10)(12,13)/rA:37cCCOCCCCCCOCOCCCCCCClCNNCOCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;s25;s27;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25ClN2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7272 |
Area: | 793.085 |
Solvation: | -7.0999 |
Coulombic: | -56.4229 |
Bond Count [?]
All: | 40 |
Single: | 26 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.972 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.66 |
LogP (Chemaxon): | 6.39 |
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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