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Chemical ID: 6748674
Chemical ID:
6748674
Name [?]:
4-(4-bromobenzoyl)-5-(2-methoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
COc1ccccc1C2C(C(=O)C(=O)N2)C(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C18H14BrNO4/c1-24-13-5-3-2-4-12(13)15-14(17(22)18(23)20-15)16(21)10-6-8-11(19)9-7-10/h2-9,14-15H,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,19,23,20,22,18,21,8,3,10,9,16,11,13,24,15,17,12,14,2/E:(6,7)(8,9)/rA:24cCOCCCCCCCCCOCONCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;d13;s9s13;s10;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14BrNO4 |
All Atoms: | 38 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.64207 |
Area: | 523.919 |
Solvation: | -4.45591 |
Coulombic: | -46.8011 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.212 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.58 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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