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Chemical ID: 4981797
Chemical ID:
4981797
Name [?]:
[3-[[2-(3-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILES [?]:
COc1ccc(cc1)C=CC(=O)Oc2cccc(c2)C=NNC(=O)COc3cccc(c3)Cl
InChi [?]:
InChI=1/C25H21ClN2O5/c1-31-21-11-8-18(9-12-21)10-13-25(30)33-23-7-2-4-19(14-23)16-27-28-24(29)17-32-22-6-3-5-20(26)15-22/h2-16H,17H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,16,29,17,30,28,15,5,7,9,4,8,10,19,32,20,25,6,18,31,3,27,14,23,11,33,21,22,24,12,2,26,13/E:(8,9)(11,12)/rA:33nCOCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21ClN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.80864 |
Area: | 723.582 |
Solvation: | -8.2809 |
Coulombic: | -52.5114 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.897 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.99 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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