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Chemical ID: 4564067
Chemical ID:
4564067
Name [?]:
3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(2-methoxyethyl)-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCOC)O
InChi [?]:
InChI=1/C24H28N2O5/c1-15(2)14-31-19-8-7-17(12-16(19)3)22(27)20-21(18-6-5-9-25-13-18)26(10-11-30-4)24(29)23(20)28/h5-9,12-13,15,21,28H,10-11,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:11,12,1,30,23,22,5,6,24,27,28,3,26,9,10,2,4,21,7,15,20,13,16,17,25,19,14,31,18,29,8/E:(1,2)/rA:31cCCCCCCCOCCCCCOCCCONCCCCCNCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s19;s27;s28;s29;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1813 |
Area: | 664.861 |
Solvation: | -6.44024 |
Coulombic: | -62.5694 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.98 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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