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Chemical ID: 4087132
Chemical ID:
4087132
Name [?]:
methyl 3-[2-(3,5-dimethylphenoxy)acetyl]aminobenzoate
SMILES [?]:
Cc1cc(cc(c1)OCC(=O)Nc2cccc(c2)C(=O)OC)C
InChi [?]:
InChI=1/C18H19NO4/c1-12-7-13(2)9-16(8-12)23-11-17(20)19-15-6-4-5-14(10-15)18(21)22-3/h4-10H,11H2,1-3H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,23,22,15,16,14,3,7,5,18,9,2,4,17,13,6,10,19,12,11,20,21,8/E:(1,2)(8,9)(12,13)/rA:23nCCCCCCCOCCONCCCCCCCOOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.56905 |
Area: | 543.45 |
Solvation: | -5.01721 |
Coulombic: | -47.7212 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 313.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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