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Chemical ID: 7275316
Chemical ID:
7275316
Name [?]:
(4-tert-butylbenzoyl)carbamoylmethyl benzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)NC(=O)COC(=O)c2ccccc2
InChi [?]:
InChI=1/C20H21NO4/c1-20(2,3)16-11-9-14(10-12-16)18(23)21-17(22)13-25-19(24)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,23,22,24,21,25,7,9,6,10,16,8,20,5,14,11,18,2,13,15,12,19,17/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCCCCCCCCONCOCOCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s14;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO4 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5541 |
Area: | 578.527 |
Solvation: | -4.90907 |
Coulombic: | -50.8608 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 339.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.11 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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