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Chemical ID: 6877355
Chemical ID:
6877355
Name [?]:
propyl 3-[3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CCCOC(=O)c1cccc(c1)NC(=O)C=Cc2ccc(c(c2)OC)OC(C)C
InChi [?]:
InChI=1/C23H27NO5/c1-5-13-28-23(26)18-7-6-8-19(15-18)24-22(25)12-10-17-9-11-20(29-16(2)3)21(14-17)27-4/h6-12,14-16H,5,13H2,1-4H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,29,25,2,9,8,10,19,17,20,16,3,23,12,27,18,7,11,21,22,14,5,13,15,6,24,4,26/E:(2,3)/rA:29nCCCOCOCCCCCCNCOCCCCCCCCOCOCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27NO5 |
All Atoms: | 56 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0633 |
Area: | 656.844 |
Solvation: | -6.35784 |
Coulombic: | -55.891 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 397.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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