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Chemical ID: 5823194
Chemical ID:
5823194
Name [?]:
2-(4,6-dimethylpyrimidin-2-yl)oxy-3-isobutoxy-3,3-diphenyl-propanoic acid
SMILES [?]:
Cc1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3)OCC(C)C)C
InChi [?]:
InChI=1/C25H28N2O4/c1-17(2)16-30-25(20-11-7-5-8-12-20,21-13-9-6-10-14-21)22(23(28)29)31-24-26-18(3)15-19(4)27-24/h5-15,17,22H,16H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:29,30,1,31,17,23,16,18,22,24,15,19,21,25,3,27,28,2,4,14,20,9,10,6,13,7,5,11,12,26,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)(20,21)(26,27)(28,29)/rA:31cCCCCNCNOCCOOCCCCCCCCCCCCCOCCCCC/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;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5584 |
Area: | 623.06 |
Solvation: | -4.01809 |
Coulombic: | -61.9659 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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