Chemical ID: 4648459

CCCCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Br
Chemical ID:
4648459
Name [?]:
4-benzoyl-5-(4-bromophenyl)-1-hexyl-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C23H24BrNO3/c1-2-3-4-8-15-25-20(16-11-13-18(24)14-12-16)19(22(27)23(25)28)21(26)17-9-6-5-7-10-17/h5-7,9-14,20,27H,2-4,8,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,19,18,20,5,17,21,23,27,24,26,6,22,16,25,9,8,14,10,11,28,7,15,13,12/E:(6,7)(9,10)(11,12)(13,14)/rA:28cCCCCCCNCCCCOOCOCCCCCCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24BrNO3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.1999
Area:628.218
Solvation:-3.50557
Coulombic:-46.2766
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:442.346
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.48
LogP (Chemaxon):5.02

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