Chemical ID: 4420179

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Cl
Chemical ID:
4420179
Name [?]:
5-(4-chlorophenyl)-1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C24H27ClN2O4/c1-4-26(5-2)14-15-27-21(16-6-10-18(25)11-7-16)20(23(29)24(27)30)22(28)17-8-12-19(31-3)13-9-17/h6-13,21,29H,4-5,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,24,2,4,26,30,18,22,27,29,19,21,6,7,25,17,28,20,10,9,15,11,12,31,3,8,16,14,13,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:31cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s9;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27ClN2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.5061
Area:675.212
Solvation:-5.37421
Coulombic:-56.3988
Bond Count [?]
All:33
Single:24
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:442.935
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.43
LogP (Chemaxon):0.55

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