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Chemical ID: 6876033
Chemical ID:
6876033
Name [?]:
(4-ethoxyphenyl)carbamoylmethyl 4-tert-butylbenzoate
SMILES [?]:
CCOc1ccc(cc1)NC(=O)COC(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C21H25NO4/c1-5-25-18-12-10-17(11-13-18)22-19(23)14-26-20(24)15-6-8-16(9-7-15)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,2,18,22,19,21,6,8,5,9,13,17,20,7,4,11,15,23,10,12,16,3,14/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:26nCCOCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 51 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9811 |
Area: | 608.845 |
Solvation: | -4.23998 |
Coulombic: | -49.5653 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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