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Chemical ID: 7270458
Chemical ID:
7270458
Name [?]:
(3,4-dimethylphenyl)carbamoylmethyl 4-(cyanomethoxy)benzoate
SMILES [?]:
Cc1ccc(cc1C)NC(=O)COC(=O)c2ccc(cc2)OCC#N
InChi [?]:
InChI=1/C19H18N2O4/c1-13-3-6-16(11-14(13)2)21-18(22)12-25-19(23)15-4-7-17(8-5-15)24-10-9-20/h3-8,11H,10,12H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,8,3,17,21,4,18,20,24,23,6,12,2,7,16,5,19,10,14,25,9,11,15,22,13/E:(4,5)(7,8)/rA:25nCCCCCCCCNCOCOCOCCCCCCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O4 |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41704 |
Area: | 588.747 |
Solvation: | -5.30164 |
Coulombic: | -50.6669 |
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: | 2.98 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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