Chemical ID: 4206934

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccnc3
Chemical ID:
4206934
Name [?]:
4-(4-chlorobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccnc3
InChi [?]:
InChI=1/C21H22ClN3O3/c1-24(2)11-4-12-25-18(15-5-3-10-23-13-15)17(20(27)21(25)28)19(26)14-6-8-16(22)9-7-14/h3,5-10,13,18,27H,4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,25,5,24,17,21,18,20,26,4,6,28,16,23,19,9,8,14,10,11,22,27,2,7,15,13,12/E:(1,2)(6,7)(8,9)/rA:28cCNCCCCNCCCCOOCOCCCCCCClCCCCNC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22ClN3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.1607
Area:609.348
Solvation:-5.07299
Coulombic:-52.0927
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:399.871
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.78
LogP (Chemaxon):-1.45

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