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Chemical ID: 6755922
Chemical ID:
6755922
Name [?]:
1-allyl-4-(4-bromobenzoyl)-5-(3,4-dimethoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
COc1ccc(cc1OC)C2C(C(=O)C(=O)N2CC=C)C(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H20BrNO5/c1-4-11-24-19(14-7-10-16(28-2)17(12-14)29-3)18(21(26)22(24)27)20(25)13-5-8-15(23)9-6-13/h4-10,12,18-19H,1,11H2,2-3H3
InChi Info:
AuxInfo=1/0/N:20,1,10,19,24,28,5,25,27,4,18,7,23,6,26,3,8,12,11,21,13,15,29,17,22,14,16,2,9/E:(5,6)(8,9)/rA:29cCOCCCCCCOCCCCOCONCCCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s13;d15;s11s15;s17;s18;d19;s12;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20BrNO5 |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 5.97538 |
Area: | 566.978 |
Solvation: | -8.19908 |
Coulombic: | -48.4815 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.302 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.98 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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