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Chemical ID: 7190489
Chemical ID:
7190489
Name [?]:
4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)-methylene]-1-(2-methoxyethyl)-5-phenyl-pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCOC)c3ccccc3)O
InChi [?]:
InChI=1/C25H29NO5/c1-16(2)15-31-20-11-10-19(14-17(20)3)23(27)21-22(18-8-6-5-7-9-18)26(12-13-30-4)25(29)24(21)28/h5-11,14,16,22,27H,12-13,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:11,12,1,24,28,27,29,26,30,5,6,21,22,3,9,10,2,25,4,7,14,15,13,19,17,16,31,20,18,23,8/E:(1,2)(6,7)(8,9)/rA:31cCCCCCCCOCCCCCCCNCOCOCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s15;s25;d26;s27;d28;d25s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO5 |
All Atoms: | 60 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.51861 |
Area: | 647.052 |
Solvation: | -6.6577 |
Coulombic: | -59.6477 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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