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Chemical ID: 6555600
Chemical ID:
6555600
Name [?]:
(4-iodophenyl)carbamoylmethyl 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)OCC(=O)Nc2ccc(cc2)I
InChi [?]:
InChI=1/C19H20INO3/c1-19(2,3)14-6-4-13(5-7-14)18(23)24-12-17(22)21-16-10-8-15(20)9-11-16/h4-11H,12H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,20,22,19,23,14,8,5,21,18,15,11,2,24,17,16,12,13/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)/rA:24nCCCCCCCCCCCOOCCONCCCCCCI/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20INO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7379 |
Area: | 590.074 |
Solvation: | -3.01393 |
Coulombic: | -42.7783 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.272 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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