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Chemical ID: 7015373
Chemical ID:
7015373
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCOC)O
InChi [?]:
InChI=1/C24H28N2O5/c1-3-4-15-31-19-8-5-7-18(16-19)22(27)20-21(17-9-11-25-12-10-17)26(13-6-14-30-2)24(29)23(20)28/h5,7-12,16,21,28H,3-4,6,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,3,8,27,9,7,21,25,22,24,26,28,4,11,20,10,6,14,19,12,15,16,23,18,13,31,17,29,5/E:(9,10)(11,12)/rA:31cCCCCOCCCCCCCOCCCONCCCCNCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;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: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0794 |
Area: | 695.917 |
Solvation: | -7.3185 |
Coulombic: | -61.7988 |
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): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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