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Chemical ID: 5294510
Chemical ID:
5294510
Name [?]:
4-(4-butoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCOC)O
InChi [?]:
InChI=1/C24H28N2O5/c1-3-4-16-31-19-8-6-18(7-9-19)22(27)20-21(17-10-12-25-13-11-17)26(14-5-15-30-2)24(29)23(20)28/h6-13,21,28H,3-5,14-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,3,27,8,10,7,11,21,25,22,24,26,28,4,20,9,6,14,19,12,15,16,23,18,13,31,17,29,5/E:(6,7)(8,9)(10,11)(12,13)/rA:31cCCCCOCCCCCCCOCCCONCCCCNCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2015 |
Area: | 695.867 |
Solvation: | -7.19522 |
Coulombic: | -61.9992 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.38 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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