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Chemical ID: 6876111
Chemical ID:
6876111
Name [?]:
(2,5-dimethylphenyl)carbamoylmethyl 4-tert-butylbenzoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)COC(=O)c2ccc(cc2)C(C)(C)C)C
InChi [?]:
InChI=1/C21H25NO3/c1-14-6-7-15(2)18(12-14)22-19(23)13-25-20(24)16-8-10-17(11-9-16)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,22,23,24,3,4,16,20,17,19,7,11,2,5,15,18,6,9,13,21,8,10,14,12/E:(3,4,5)(8,9)(10,11)/rA:25nCCCCCCCNCOCOCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO3 |
All Atoms: | 50 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4832 |
Area: | 581.836 |
Solvation: | -3.06265 |
Coulombic: | -42.8457 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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