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Chemical ID: 5531803
Chemical ID:
5531803
Name [?]:
ethyl 4-[2-(3,4-dimethylphenoxy)acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)COc2ccc(c(c2)C)C
InChi [?]:
InChI=1/C19H21NO4/c1-4-23-19(22)15-6-8-16(9-7-15)20-18(21)12-24-17-10-5-13(2)14(3)11-17/h5-11H,4,12H2,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,24,23,2,19,7,11,8,10,18,22,15,20,21,6,9,17,13,4,12,14,5,3,16/E:(6,7)(8,9)/rA:24nCCOCOCCCCCCNCOCOCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54599 |
Area: | 571.165 |
Solvation: | -4.73314 |
Coulombic: | -48.1869 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 327.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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