ChemDB: Chemical Search
Download
Chemical ID: 4190397
Chemical ID:
4190397
Name [?]:
4-benzoyl-5-(4-chlorophenyl)-3-hydroxy-1-methyl-5H-pyrrol-2-one
SMILES [?]:
CN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H14ClNO3/c1-20-15(11-7-9-13(19)10-8-11)14(17(22)18(20)23)16(21)12-5-3-2-4-6-12/h2-10,15,22H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,18,22,19,21,17,11,20,4,3,9,5,6,23,2,10,8,7/E:(3,4)(5,6)(7,8)(9,10)/rA:23cCNCCCCOOCOCCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s2s5;d6;s5;s4;d9;s9;s11;d12;s13;d14;d11s15;s3;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClNO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.32211 |
Area: | 516.679 |
Solvation: | -3.59485 |
Coulombic: | -45.0085 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.761 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 2.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|