ChemDB: Chemical Search
Download
Chemical ID: 4844792
Chemical ID:
4844792
Name [?]:
5-(4-chlorophenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCN(C)C)O
InChi [?]:
InChI=1/C24H27ClN2O4/c1-4-15-31-19-11-7-17(8-12-19)22(28)20-21(16-5-9-18(25)10-6-16)27(14-13-26(2)3)24(30)23(20)29/h5-12,21,29H,4,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,30,2,20,24,7,9,21,23,6,10,27,26,3,19,8,22,5,13,18,11,14,15,25,28,17,12,31,16,4/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCOCCCCCCCOCCCONCCCCCCCClCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27ClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.259 |
Area: | 699.421 |
Solvation: | -5.22655 |
Coulombic: | -56.8768 |
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: | 4.37 |
LogP (Chemaxon): | 0.72 |
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 |
---|