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Chemical ID: 6555816
Chemical ID:
6555816
Name [?]:
(2,5-dimethylphenyl)carbamoylmethyl 3,5-ditert-butylbenzoate
SMILES [?]:
Cc1ccc(c(c1)NC(=O)COC(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)C
InChi [?]:
InChI=1/C25H33NO3/c1-16-9-10-17(2)21(11-16)26-22(27)15-29-23(28)18-12-19(24(3,4)5)14-20(13-18)25(6,7)8/h9-14H,15H2,1-8H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,29,22,23,24,26,27,28,3,4,7,20,16,18,11,2,5,15,19,17,6,9,13,21,25,8,10,14,12/E:(3,4,5,6,7,8)(12,13)(19,20)(24,25)/rA:29nCCCCCCCNCOCOCOCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s17;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33NO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3635 |
Area: | 655.681 |
Solvation: | -3.02851 |
Coulombic: | -43.5293 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 395.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.99 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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