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Chemical ID: 4149586
Chemical ID:
4149586
Name [?]:
isopropyl 4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CC(C)OC(=O)c1ccc(cc1)NC(=O)C=Cc2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C21H23NO5/c1-14(2)27-21(24)16-7-9-17(10-8-16)22-20(23)12-6-15-5-11-18(25-3)19(13-15)26-4/h5-14H,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,27,25,19,17,8,12,9,11,20,16,23,2,18,7,10,21,22,14,5,13,15,6,26,24,4/E:(1,2)(7,8)(9,10)/rA:27nCCCOCOCCCCCCNCOCCCCCCCCOCOC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.84189 |
Area: | 606.144 |
Solvation: | -6.31171 |
Coulombic: | -55.4037 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 369.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.65 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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