ChemDB: Chemical Search
Download
Chemical ID: 4654002
Chemical ID:
4654002
Name [?]:
1-allyl-4-(4-chlorobenzoyl)-5-(4-dimethylaminophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)c1ccc(cc1)C2C(=C(C(=O)N2CC=C)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H21ClN2O3/c1-4-13-25-19(14-7-11-17(12-8-14)24(2)3)18(21(27)22(25)28)20(26)15-5-9-16(23)10-6-15/h4-12,19,27H,1,13H2,2-3H3
InChi Info:
AuxInfo=1/0/N:18,1,3,17,23,27,6,8,24,26,5,9,16,7,22,25,4,11,10,20,12,13,28,2,15,21,19,14/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:28cCNCCCCCCCCCCCONCCCOCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;d17;s12;s11;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4967 |
Area: | 626.148 |
Solvation: | -4.15701 |
Coulombic: | -51.8734 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.64 |
LogP (Chemaxon): | 3.23 |
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 |
---|