Chemical ID: 4211344

c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4ccc(c(c4)Cl)Cl
Chemical ID:
4211344
Name [?]:
5-(3,4-dichlorophenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C23H15Cl2FN2O3/c24-17-8-5-15(10-18(17)25)20-19(21(29)14-3-6-16(26)7-4-14)22(30)23(31)28(20)12-13-2-1-9-27-11-13/h1-11,20,30H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,18,22,25,19,21,26,6,29,4,7,3,17,24,20,27,28,10,9,15,11,12,31,30,23,5,8,16,14,13/E:(3,4)(6,7)/rA:31cCCCCNCCNCCCCOOCOCCCCCCFCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H15Cl2FN2O3
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:9.52241
Area:609.346
Solvation:-5.71125
Coulombic:-52.0312
Bond Count [?]
All:34
Single:22
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:457.281
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.06
LogP (Chemaxon):2.96

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