Chemical ID: 4401406

Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCN(C)C)O
Chemical ID:
4401406
Name [?]:
5-(3-bromophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCN(C)C)O
InChi [?]:
InChI=1/C24H27BrN2O4/c1-15-13-17(9-10-19(15)31-4)22(28)20-21(16-7-5-8-18(25)14-16)27(24(30)23(20)29)12-6-11-26(2)3/h5,7-10,13-14,21,29H,6,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,30,9,20,26,19,21,5,6,27,25,3,23,2,18,4,22,7,12,17,10,13,14,24,28,16,11,31,15,8/E:(2,3)/rA:31cCCCCCCCOCCOCCCONCCCCCCCBrCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s28;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27BrN2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.7647
Area:690.28
Solvation:-5.49225
Coulombic:-55.4795
Bond Count [?]
All:33
Single:24
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:487.386
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.35
LogP (Chemaxon):0.37

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