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Chemical ID: 7024471
Chemical ID:
7024471
Name [?]:
4-(4-bromobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H16BrNO4/c23-16-10-8-15(9-11-16)20(25)18-19(14-5-2-1-3-6-14)24(22(27)21(18)26)13-17-7-4-12-28-17/h1-12,19,26H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,3,5,15,23,27,24,26,17,13,4,22,25,14,8,7,20,9,10,28,12,21,19,11,18/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCCCCCCCCCONCCCCCOOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s7s10;s12;s13;d14;s15;d16;s14s17;s9;s8;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16BrNO4 |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.92656 |
Area: | 564.384 |
Solvation: | -5.18303 |
Coulombic: | -50.7719 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 438.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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