Chemical ID: 5279454

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3ccc(c(c3)Cl)Cl
Chemical ID:
5279454
Name [?]:
5-(3,4-dichlorophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C21H21Cl2N3O3/c1-25(2)10-3-11-26-18(14-4-5-15(22)16(23)12-14)17(20(28)21(26)29)19(27)13-6-8-24-9-7-13/h4-9,12,18,28H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,5,23,24,17,21,18,20,4,6,27,16,22,25,26,9,8,14,10,11,29,28,19,2,7,15,13,12/E:(1,2)(6,7)(8,9)/rA:29cCNCCCCNCCCCOOCOCCCNCCCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21Cl2N3O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.6786
Area:631.334
Solvation:-5.10479
Coulombic:-52.0438
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:434.315
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.4
LogP (Chemaxon):-0.96

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