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Chemical ID: 6902056
Chemical ID:
6902056
Name [?]:
(4-ethylphenyl)carbamoylmethyl 4-tert-butylbenzoate
SMILES [?]:
CCc1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C21H25NO3/c1-5-15-6-12-18(13-7-15)22-19(23)14-25-20(24)16-8-10-17(11-9-16)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,24,25,2,4,8,17,21,18,20,5,7,12,3,16,19,6,10,14,22,9,11,15,13/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:25nCCCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO3 |
All Atoms: | 50 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6501 |
Area: | 589.285 |
Solvation: | -3.08205 |
Coulombic: | -43.2161 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 339.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.41 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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