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Chemical ID: 6877345
Chemical ID:
6877345
Name [?]:
methyl 4-[3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C=CC(=O)Nc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C21H23NO5/c1-14(2)27-18-11-5-15(13-19(18)25-3)6-12-20(23)22-17-9-7-16(8-10-17)21(24)26-4/h5-14H,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,12,27,7,13,20,22,19,23,6,14,9,2,8,21,18,5,10,15,24,17,16,25,11,26,4/E:(1,2)(7,8)(9,10)/rA:27nCCCOCCCCCCOCCCCONCCCCCCCOOC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO5 |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.73917 |
Area: | 602.702 |
Solvation: | -6.32839 |
Coulombic: | -55.31 |
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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