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Chemical ID: 5449950
Chemical ID:
5449950
Name [?]:
(4-cyanophenyl)carbamoylmethyl 4-isopropoxybenzoate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)OCC(=O)Nc2ccc(cc2)C#N
InChi [?]:
InChI=1/C19H18N2O4/c1-13(2)25-17-9-5-15(6-10-17)19(23)24-12-18(22)21-16-7-3-14(11-20)4-8-16/h3-10,13H,12H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,20,22,7,9,19,23,6,10,24,14,2,21,8,18,5,15,11,25,17,16,12,13,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:25nCCCOCCCCCCCOOCCONCCCCCCCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1626 |
Area: | 589.717 |
Solvation: | -4.58028 |
Coulombic: | -51.7067 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 338.357 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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