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Chemical ID: 5823192
Chemical ID:
5823192
Name [?]:
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-isopentyloxy-3,3-diphenyl-propanoic acid
SMILES [?]:
Cc1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3)OCCC(C)C)C
InChi [?]:
InChI=1/C26H30N2O4/c1-18(2)15-16-31-26(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23(24(29)30)32-25-27-19(3)17-20(4)28-25/h5-14,17-18,23H,15-16H2,1-4H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:30,31,1,32,17,23,16,18,22,24,15,19,21,25,28,27,3,29,2,4,14,20,9,10,6,13,7,5,11,12,26,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(19,20)(21,22)(27,28)(29,30)/rA:32cCCCCNCNOCCOOCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s9;s13;s14;d15;s16;d17;d14s18;s13;s20;d21;s22;d23;d20s24;s13;s26;s27;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1725 |
Area: | 649.709 |
Solvation: | -4.07026 |
Coulombic: | -62.2759 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 434.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.53 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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