Chemical ID: 6755922

COc1ccc(cc1OC)C2C(C(=O)C(=O)N2CC=C)C(=O)c3ccc(cc3)Br
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

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Descriptor Annotations

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