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Chemical ID: 6650241
Chemical ID:
6650241
Name [?]:
[4-[2-(4-chlorophenoxy)propanoylaminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)C=Cc2ccccc2)Oc3ccc(cc3)Cl
InChi [?]:
InChI=1/C25H21ClN2O4/c1-18(31-22-14-10-21(26)11-15-22)25(30)28-27-17-20-7-12-23(13-8-20)32-24(29)16-9-19-5-3-2-4-6-19/h2-18H,1H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,22,21,23,20,24,9,13,18,28,30,10,12,27,31,17,7,2,19,8,29,26,11,15,3,32,6,5,16,4,25,14/E:(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:32cCCCONNCCCCCCCOCOCCCCCCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s2;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21ClN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1783 |
Area: | 702.57 |
Solvation: | -6.38593 |
Coulombic: | -47.6138 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.898 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.6 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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