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Chemical ID: 4342654
Chemical ID:
4342654
Name [?]:
ethyl 2-[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1OC)C=C2C(=O)NC(=O)N(C2=O)c3cc(cc(c3)C)C
InChi [?]:
InChI=1/C24H24N2O7/c1-5-32-21(27)13-33-19-7-6-16(12-20(19)31-4)11-18-22(28)25-24(30)26(23(18)29)17-9-14(2)8-15(3)10-17/h6-12H,5,13H2,1-4H3,(H,25,28,30)
InChi Info:
AuxInfo=1/1/N:1,32,33,15,2,10,9,29,31,27,16,12,6,30,28,11,26,17,8,13,4,18,24,21,20,23,5,19,25,22,14,3,7/E:(2,3)(9,10)(14,15)/rA:33nCCOCOCOCCCCCCOCCCCONCONCOCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;d18;s18;s20;d21;s21;s17s23;d24;s23;s26;d27;s28;d29;d26s30;s30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24N2O7 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46431 |
Area: | 698.347 |
Solvation: | -7.99437 |
Coulombic: | -80.1613 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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