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Chemical ID: 6147850
Chemical ID:
6147850
Name [?]:
propyl 3-[4-(4-chloro-3,5-dimethyl-phenoxy)butanoylamino]benzoate
SMILES [?]:
CCCOC(=O)c1cccc(c1)NC(=O)CCCOc2cc(c(c(c2)C)Cl)C
InChi [?]:
InChI=1/C22H26ClNO4/c1-4-10-28-22(26)17-7-5-8-18(14-17)24-20(25)9-6-11-27-19-12-15(2)21(23)16(3)13-19/h5,7-8,12-14H,4,6,9-11H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,26,28,2,9,17,8,10,16,3,18,25,21,12,24,22,7,11,20,14,23,5,27,13,15,6,19,4/E:(2,3)(12,13)(15,16)/rA:28nCCCOCOCCCCCCNCOCCCOCCCCCCCClC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClNO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3388 |
Area: | 673.901 |
Solvation: | -4.50874 |
Coulombic: | -48.0581 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.98 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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