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Chemical ID: 6850560
Chemical ID:
6850560
Name [?]:
methyl 4-[4-(4-chloro-3,5-dimethyl-phenoxy)butanoylamino]benzoate
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCCCC(=O)Nc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C20H22ClNO4/c1-13-11-17(12-14(2)19(13)21)26-10-4-5-18(23)22-16-8-6-15(7-9-16)20(24)25-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,9,26,12,13,19,21,18,22,11,3,5,2,6,20,17,4,14,7,23,8,16,15,24,25,10/E:(1,2)(6,7)(8,9)(11,12)(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;s20;d23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClNO4 |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0831 |
Area: | 624.961 |
Solvation: | -4.54092 |
Coulombic: | -47.3624 |
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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