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Chemical ID: 6850462
Chemical ID:
6850462
Name [?]:
ethyl 2-[4-(2,3-dimethylphenoxy)butanoylamino]benzoate
SMILES [?]:
CCOC(=O)c1ccccc1NC(=O)CCCOc2cccc(c2C)C
InChi [?]:
InChI=1/C21H25NO4/c1-4-25-21(24)17-10-5-6-11-18(17)22-20(23)13-8-14-26-19-12-7-9-15(2)16(19)3/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,25,2,8,9,21,16,22,7,10,20,15,17,23,24,6,11,19,13,4,12,14,5,3,18/rA:26nCCOCOCCCCCCNCOCCCOCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 51 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2019 |
Area: | 608.525 |
Solvation: | -4.01126 |
Coulombic: | -48.3763 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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