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Chemical ID: 4342814
Chemical ID:
4342814
Name [?]:
methyl 2-[4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate
SMILES [?]:
Cc1cc(cc(c1)N2C(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)OC)C(=O)NC2=O)C
InChi [?]:
InChI=1/C23H22N2O7/c1-13-7-14(2)9-16(8-13)25-22(28)17(21(27)24-23(25)29)10-15-5-6-18(19(11-15)30-3)32-12-20(26)31-4/h5-11H,12H2,1-4H3,(H,24,27,29)
InChi Info:
AuxInfo=1/1/N:1,32,20,26,14,15,3,7,5,12,18,22,2,4,13,6,11,16,17,23,27,9,30,29,8,24,28,10,31,19,25,21/E:(1,2)(8,9)(13,14)/rA:32nCCCCCCCNCOCCCCCCCCOCOCCOOCCONCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s22;d23;s23;s25;s11;d27;s27;s8s29;d30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O7 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.7573 |
Area: | 669.421 |
Solvation: | -7.97823 |
Coulombic: | -79.9357 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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