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Chemical ID: 4146339
Chemical ID:
4146339
Name [?]:
methyl 4-[2-(4-chloro-2-methyl-phenoxy)propanoylamino]benzoate
SMILES [?]:
Cc1cc(ccc1OC(C)C(=O)Nc2ccc(cc2)C(=O)OC)Cl
InChi [?]:
InChI=1/C18H18ClNO4/c1-11-10-14(19)6-9-16(11)24-12(2)17(21)20-15-7-4-13(5-8-15)18(22)23-3/h4-10,12H,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,10,23,16,18,5,15,19,6,3,2,9,17,4,14,7,11,20,24,13,12,21,22,8/E:(4,5)(7,8)/rA:24cCCCCCCCOCCCONCCCCCCCOOCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18ClNO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74158 |
Area: | 570.746 |
Solvation: | -4.52707 |
Coulombic: | -48.9308 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 347.793 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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