Chemical ID: 5809459

Cc1ccc(cc1Br)N2C(C(=C(C2=O)O)C(=O)C)c3cccc(c3)OC
Chemical ID:
5809459
Name [?]:
4-acetyl-1-(3-bromo-4-methyl-phenyl)-3-hydroxy-5-(3-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1Br)N2C(C(=C(C2=O)O)C(=O)C)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H18BrNO4/c1-11-7-8-14(10-16(11)21)22-18(13-5-4-6-15(9-13)26-3)17(12(2)23)19(24)20(22)25/h4-10,18,24H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,26,21,20,22,3,4,24,6,2,16,19,5,23,7,11,10,12,13,8,9,17,15,14,25/rA:26cCCCCCCCBrNCCCCOOCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s10;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18BrNO4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:8.38898
Area:543.073
Solvation:-5.18785
Coulombic:-48.0984
Bond Count [?]
All:28
Single:19
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:416.265
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.99
LogP (Chemaxon):3.6

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Descriptor Annotations

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