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Chemical ID: 5348001
Chemical ID:
5348001
Name [?]:
(2-sec-butylphenyl)carbamoylmethyl 4-tert-butylbenzoate
SMILES [?]:
CCC(C)c1ccccc1NC(=O)COC(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C23H29NO3/c1-6-16(2)19-9-7-8-10-20(19)24-21(25)15-27-22(26)17-11-13-18(14-12-17)23(3,4)5/h7-14,16H,6,15H2,1-5H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,4,25,26,27,2,7,8,6,9,19,23,20,22,14,3,18,21,5,10,12,16,24,11,13,17,15/E:(3,4,5)(11,12)(13,14)/rA:27cCCCCCCCCCCNCOCOCOCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29NO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.706 |
Area: | 630.714 |
Solvation: | -3.06188 |
Coulombic: | -44.0396 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 367.481 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.28 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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