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Chemical ID: 4199628
Chemical ID:
4199628
Name [?]:
5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1ccc(cc1)OCCOc2ccc(cc2OC)C=C3C(=O)NC(=O)NC3=O
InChi [?]:
InChI=1/C21H20N2O7/c1-27-14-4-6-15(7-5-14)29-9-10-30-17-8-3-13(12-18(17)28-2)11-16-19(24)22-21(26)23-20(16)25/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,20,15,4,8,5,7,14,10,11,21,17,16,3,6,22,13,18,23,29,26,25,28,24,30,27,2,19,9,12/E:(4,5)(6,7)(19,20)(22,23)(24,25)/rA:30nCOCCCCCCOCCOCCCCCCOCCCCONCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;d21;s22;d23;s23;s25;d26;s26;s22s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O7 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.12612 |
Area: | 634.665 |
Solvation: | -9.74051 |
Coulombic: | -78.6081 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.393 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.76 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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