ChemDB: Chemical Search
Download
Chemical ID: 4894657
Chemical ID:
4894657
Name [?]:
3-hydroxy-4-(4-isobutoxybenzoyl)-1-(3-methoxypropyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCOC)O
InChi [?]:
InChI=1/C24H28N2O5/c1-16(2)15-31-19-7-5-18(6-8-19)22(27)20-21(17-9-11-25-12-10-17)26(13-4-14-30-3)24(29)23(20)28/h5-12,16,21,28H,4,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,27,8,10,7,11,21,25,22,24,26,28,4,2,20,9,6,14,19,12,15,16,23,18,13,31,17,29,5/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCOCCCCCCCOCCCONCCCCNCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0965 |
Area: | 689.591 |
Solvation: | -7.14324 |
Coulombic: | -62.0007 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.11 |
LogP (Chemaxon): | 1.18 |
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 |
---|