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Chemical ID: 6869525
Chemical ID:
6869525
Name [?]:
phenylcarbamoylmethyl 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2
InChi [?]:
InChI=1/C19H21NO3/c1-19(2,3)15-11-9-14(10-12-15)18(22)23-13-17(21)20-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,4,21,20,22,19,23,7,9,6,10,14,8,5,18,15,11,2,17,16,12,13/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCCCCCCCCOOCCONCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO3 |
All Atoms: | 44 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4639 |
Area: | 542.602 |
Solvation: | -3.10112 |
Coulombic: | -43.0783 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 311.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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