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Chemical ID: 4648459
Chemical ID:
4648459
Name [?]:
4-benzoyl-5-(4-bromophenyl)-1-hexyl-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H24BrNO3/c1-2-3-4-8-15-25-20(16-11-13-18(24)14-12-16)19(22(27)23(25)28)21(26)17-9-6-5-7-10-17/h5-7,9-14,20,27H,2-4,8,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,19,18,20,5,17,21,23,27,24,26,6,22,16,25,9,8,14,10,11,28,7,15,13,12/E:(6,7)(9,10)(11,12)(13,14)/rA:28cCCCCCCNCCCCOOCOCCCCCCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24BrNO3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1999 |
Area: | 628.218 |
Solvation: | -3.50557 |
Coulombic: | -46.2766 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.48 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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