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Chemical ID: 4144422
Chemical ID:
4144422
Name [?]:
methyl 2-(4-phenoxybutanoylamino)benzoate
SMILES [?]:
COC(=O)c1ccccc1NC(=O)CCCOc2ccccc2
InChi [?]:
InChI=1/C18H19NO4/c1-22-18(21)15-10-5-6-11-16(15)19-17(20)12-7-13-23-14-8-3-2-4-9-14/h2-6,8-11H,7,12-13H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,7,8,15,19,23,6,9,14,16,18,5,10,12,3,11,13,4,2,17/E:(3,4)(8,9)/rA:23nCOCOCCCCCCNCOCCCOCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46735 |
Area: | 544.256 |
Solvation: | -4.13906 |
Coulombic: | -48.3546 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 313.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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