Chemical ID: 5660262

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc(cc3)Br)O
Chemical ID:
5660262
Name [?]:
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxy-methylene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc(cc3)Br)O
InChi [?]:
InChI=1/C22H22BrNO5/c1-3-29-17-10-6-15(7-11-17)20(25)18-19(14-4-8-16(23)9-5-14)24(12-13-28-2)22(27)21(18)26/h4-11,19,25H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,23,27,6,8,24,26,5,9,18,19,22,7,25,4,11,12,10,16,14,28,13,29,17,15,20,3/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCOCCCCCCCCCNCOCOCCOCCCCCCCBrO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s12;s22;d23;s24;d25;d22s26;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H22BrNO5
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:8.31168
Area:592.307
Solvation:-6.49598
Coulombic:-58.8419
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:460.318
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.5
LogP (Chemaxon):2.49

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Descriptor Annotations

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