Chemical ID: 6117088

COc1ccc(cc1)C2C(=C(C(=O)N2CCO)O)C(=O)c3ccc(cc3)Br
Chemical ID:
6117088
Name [?]:
4-(4-bromobenzoyl)-3-hydroxy-1-(2-hydroxyethyl)-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C2C(=C(C(=O)N2CCO)O)C(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H18BrNO5/c1-27-15-8-4-12(5-9-15)17-16(19(25)20(26)22(17)10-11-23)18(24)13-2-6-14(21)7-3-13/h2-9,17,23,25H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,26,5,7,23,25,4,8,15,16,6,21,24,3,10,9,19,11,12,27,14,17,20,18,13,2/E:(2,3)(4,5)(6,7)(8,9)/rA:27cCOCCCCCCCCCCONCCOOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s11;s10;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrNO5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:8.81194
Area:582.447
Solvation:-5.74923
Coulombic:-67.4299
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:432.265
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.2
LogP (Chemaxon):2.32

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Descriptor Annotations

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