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Chemical ID: 6154744
Chemical ID:
6154744
Name [?]:
methyl 3-[4-(4-chloro-3,5-dimethyl-phenoxy)butanoylamino]benzoate
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCCCC(=O)Nc2cccc(c2)C(=O)OC
InChi [?]:
InChI=1/C20H22ClNO4/c1-13-10-17(11-14(2)19(13)21)26-9-5-8-18(23)22-16-7-4-6-15(12-16)20(24)25-3/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,9,26,19,12,20,18,13,11,3,5,22,2,6,21,17,4,14,7,23,8,16,15,24,25,10/E:(1,2)(10,11)(13,14)/rA:26nCCCCCCCClCOCCCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9456 |
Area: | 623.237 |
Solvation: | -4.63528 |
Coulombic: | -47.2613 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 375.846 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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