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Chemical ID: 6877351
Chemical ID:
6877351
Name [?]:
butyl 3-[3-(4-isopropoxy-3-methoxy-phenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CCCCOC(=O)c1cccc(c1)NC(=O)C=Cc2ccc(c(c2)OC)OC(C)C
InChi [?]:
InChI=1/C24H29NO5/c1-5-6-14-29-24(27)19-8-7-9-20(16-19)25-23(26)13-11-18-10-12-21(30-17(2)3)22(15-18)28-4/h7-13,15-17H,5-6,14H2,1-4H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,29,30,26,2,3,10,9,11,20,18,21,17,4,24,13,28,19,8,12,22,23,15,6,14,16,7,25,5,27/E:(2,3)/rA:30nCCCCOCOCCCCCCNCOCCCCCCCCOCOCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29NO5 |
All Atoms: | 59 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4048 |
Area: | 669.907 |
Solvation: | -6.34284 |
Coulombic: | -56.2343 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 411.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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