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Chemical ID: 6599576
Chemical ID:
6599576
Name [?]:
(3-acetylphenyl)carbamoylmethyl 4-isopropylbenzoate
SMILES [?]:
CC(C)c1ccc(cc1)C(=O)OCC(=O)Nc2cccc(c2)C(=O)C
InChi [?]:
InChI=1/C20H21NO4/c1-13(2)15-7-9-16(10-8-15)20(24)25-12-19(23)21-18-6-4-5-17(11-18)14(3)22/h4-11,13H,12H2,1-3H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,25,19,20,18,5,9,6,8,22,13,2,23,4,7,21,17,14,10,16,24,15,11,12/E:(1,2)(7,8)(9,10)/rA:25nCCCCCCCCCCOOCCONCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0861 |
Area: | 584.862 |
Solvation: | -4.53551 |
Coulombic: | -48.9218 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 339.385 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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