Chemical ID: 7024471

c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Br
Chemical ID:
7024471
Name [?]:
4-(4-bromobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C22H16BrNO4/c23-16-10-8-15(9-11-16)20(25)18-19(14-5-2-1-3-6-14)24(22(27)21(18)26)13-17-7-4-12-28-17/h1-12,19,26H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,3,5,15,23,27,24,26,17,13,4,22,25,14,8,7,20,9,10,28,12,21,19,11,18/E:(2,3)(5,6)(8,9)(10,11)/rA:28cCCCCCCCCCCONCCCCCOOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s7s10;s12;s13;d14;s15;d16;s14s17;s9;s8;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H16BrNO4
All Atoms:44
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.92656
Area:564.384
Solvation:-5.18303
Coulombic:-50.7719
Bond Count [?]
All:31
Single:20
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:438.271
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.4
LogP (Chemaxon):3.74

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue