ChemDB: Chemical Search
Download
Chemical ID: 4862043
Chemical ID:
4862043
Name [?]:
4-(4-allyloxybenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3
InChi [?]:
InChI=1/C23H25N3O4/c1-4-15-30-18-7-5-17(6-8-18)21(27)19-20(16-9-11-24-12-10-16)26(14-13-25(2)3)23(29)22(19)28/h4-12,20,28H,1,13-15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:24,1,3,23,16,20,17,19,26,30,27,29,4,5,22,25,15,18,8,7,13,9,10,28,2,6,14,12,11,21/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:30cCNCCCNCCCCOOCOCCCCCCOCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;d23;s7;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0358 |
Area: | 641.813 |
Solvation: | -6.00951 |
Coulombic: | -60.5131 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 407.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.33 |
LogP (Chemaxon): | -1.15 |
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 |
---|