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Chemical ID: 5809459
Chemical ID:
5809459
Name [?]:
4-acetyl-1-(3-bromo-4-methyl-phenyl)-3-hydroxy-5-(3-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1Br)N2C(C(=C(C2=O)O)C(=O)C)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H18BrNO4/c1-11-7-8-14(10-16(11)21)22-18(13-5-4-6-15(9-13)26-3)17(12(2)23)19(24)20(22)25/h4-10,18,24H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,26,21,20,22,3,4,24,6,2,16,19,5,23,7,11,10,12,13,8,9,17,15,14,25/rA:26cCCCCCCCBrNCCCCOOCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s10;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.38898 |
Area: | 543.073 |
Solvation: | -5.18785 |
Coulombic: | -48.0984 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.265 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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