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Chemical ID: 4815093
Chemical ID:
4815093
Name [?]:
3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(c(c3)C)OCC(C)C
InChi [?]:
InChI=1/C27H33NO5/c1-17(2)16-33-22-12-11-21(15-19(22)4)25(29)23-24(20-9-7-18(3)8-10-20)28(13-6-14-32-5)27(31)26(23)30/h7-12,15,17,24,30H,6,13-14,16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:32,33,1,28,18,15,3,7,4,6,23,24,14,16,27,30,31,2,26,5,22,25,9,8,20,10,11,13,21,19,12,17,29/E:(1,2)(7,8)(9,10)/rA:33cCCCCCCCCCCCONCCCOCOCOCCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s10;s9;d20;s20;s22;d23;s24;d25;d22s26;s26;s25;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33NO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0065 |
Area: | 735.344 |
Solvation: | -6.37709 |
Coulombic: | -59.2026 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 451.555 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.02 |
LogP (Chemaxon): | 4.01 |
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
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