Chemical ID: 4655038

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCOC)O)OCC(C)C
Chemical ID:
4655038
Name [?]:
5-(4-bromophenyl)-3-hydroxy-4-(4-isobutoxy-2-methyl-benzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCOC)O)OCC(C)C
InChi [?]:
InChI=1/C25H28BrNO5/c1-15(2)14-32-19-9-10-20(16(3)13-19)23(28)21-22(17-5-7-18(26)8-6-17)27(11-12-31-4)25(30)24(21)29/h5-10,13,15,22,29H,11-12,14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:31,32,1,26,17,21,18,20,5,6,23,24,3,29,30,2,16,19,4,7,10,15,8,11,12,22,14,9,27,13,25,28/E:(1,2)(5,6)(7,8)/rA:32cCCCCCCCCOCCCONCCCCCCCBrCCOCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s11;s4;s28;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28BrNO5
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.8325
Area:665.741
Solvation:-5.81099
Coulombic:-59.5234
Bond Count [?]
All:34
Single:25
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:502.398
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.24
LogP (Chemaxon):4.28

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