ChemDB: Chemical Search
Download
Chemical ID: 4209090
Chemical ID:
4209090
Name [?]:
5-(4-chlorophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H25ClN2O4/c1-25(2)13-4-14-26-20(15-5-9-17(24)10-6-15)19(22(28)23(26)29)21(27)16-7-11-18(30-3)12-8-16/h5-12,20,28H,4,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,5,25,29,17,21,26,28,18,20,4,6,24,16,27,19,9,8,14,10,11,30,2,7,15,13,12,22/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:30cCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s8;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25ClN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9637 |
Area: | 658.553 |
Solvation: | -5.50015 |
Coulombic: | -55.9211 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 428.908 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.95 |
LogP (Chemaxon): | -0.38 |
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 |
---|