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Chemical ID: 5285934
Chemical ID:
5285934
Name [?]:
4-(4-allyloxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccnc3
InChi [?]:
InChI=1/C23H24N2O5/c1-3-13-30-18-9-7-16(8-10-18)21(26)19-20(17-6-4-11-24-15-17)25(12-5-14-29-2)23(28)22(19)27/h3-4,6-11,15,20,27H,1,5,12-14H2,2H3
InChi Info:
AuxInfo=1/0/N:24,1,23,27,4,26,16,20,17,19,28,5,22,3,30,15,25,18,8,7,13,9,10,29,6,14,12,11,2,21/E:(7,8)(9,10)/rA:30cCOCCCNCCCCOOCOCCCCCCOCCCCCCCNC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s7;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.77558 |
Area: | 654.128 |
Solvation: | -7.57761 |
Coulombic: | -62.7009 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 408.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.64 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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