Chemical ID: 4404252

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccc(c3)OC
Chemical ID:
4404252
Name [?]:
4-(4-bromobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccc(c3)OC
InChi [?]:
InChI=1/C23H25BrN2O4/c1-25(2)12-5-13-26-20(16-6-4-7-18(14-16)30-3)19(22(28)23(26)29)21(27)15-8-10-17(24)11-9-15/h4,6-11,14,20,28H,5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,25,5,24,26,17,21,18,20,4,6,28,16,23,19,27,9,8,14,10,11,22,2,7,15,13,12,29/E:(1,2)(8,9)(10,11)/rA:30cCNCCCCNCCCCOOCOCCCCCCBrCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H25BrN2O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.9169
Area:654.04
Solvation:-5.43409
Coulombic:-55.7438
Bond Count [?]
All:32
Single:23
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:473.36
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.12
LogP (Chemaxon):-0.11

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