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Chemical ID: 5579712
Chemical ID:
5579712
Name [?]:
2-[4-[2-methyl-4-oxo-3-(p-tolylmethyl)-1H-quinazolin-2-yl]phenoxy]acetic acid
SMILES [?]:
Cc1ccc(cc1)CN2C(=O)c3ccccc3NC2(C)c4ccc(cc4)OCC(=O)O
InChi [?]:
InChI=1/C25H24N2O4/c1-17-7-9-18(10-8-17)15-27-24(30)21-5-3-4-6-22(21)26-25(27,2)19-11-13-20(14-12-19)31-16-23(28)29/h3-14,26H,15-16H2,1-2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,20,14,15,13,16,3,7,4,6,22,26,23,25,8,28,2,5,21,24,12,17,29,10,19,18,9,30,31,11,27/E:(7,8)(9,10)(11,12)(13,14)(28,29)/rA:31cCCCCCCCCNCOCCCCCCNCCCCCCCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s9s18;s19;s19;s21;d22;s23;d24;d21s25;s24;s27;s28;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3044 |
Area: | 603.908 |
Solvation: | -4.7933 |
Coulombic: | -66.1889 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.469 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.51 |
LogP (Chemaxon): | 5.51 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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