ChemDB: Chemical Search
Download
Chemical ID: 7024560
Chemical ID:
7024560
Name [?]:
5-(4-butoxyphenyl)-3-hydroxy-4-(4-methylbenzoyl)-1-(tetrahydrofuran-2-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CC3CCCO3)O)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C27H31NO5/c1-3-4-15-32-21-13-11-19(12-14-21)24-23(25(29)20-9-7-18(2)8-10-20)26(30)27(31)28(24)17-22-6-5-16-33-22/h7-14,22,24,30H,3-6,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,33,2,3,21,20,29,31,28,32,8,10,7,11,4,22,18,30,9,27,6,19,13,12,25,14,15,17,26,24,16,5,23/E:(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s19s22;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO5 |
All Atoms: | 64 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1617 |
Area: | 714.443 |
Solvation: | -6.69941 |
Coulombic: | -58.9838 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.25 |
LogP (Chemaxon): | 3.88 |
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 |
---|