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Chemical ID: 6555457
Chemical ID:
6555457
Name [?]:
(2,4-dimethylphenyl)carbamoylmethyl 4-tert-butylbenzoate
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)COC(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C21H25NO3/c1-14-6-11-18(15(2)12-14)22-19(23)13-25-20(24)16-7-9-17(10-8-16)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,23,24,25,3,17,21,18,20,4,7,12,2,6,16,19,5,10,14,22,9,11,15,13/E:(3,4,5)(7,8)(9,10)/rA:25nCCCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;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: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5846 |
Area: | 586.447 |
Solvation: | -3.07656 |
Coulombic: | -42.789 |
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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