ChemDB: Chemical Search
Download
Chemical ID: 7024663
Chemical ID:
7024663
Name [?]:
5-(3,4-dichlorophenyl)-1-(2-furylmethyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)Cc4ccco4)O
InChi [?]:
InChI=1/C23H17Cl2NO5/c1-30-15-7-4-13(5-8-15)21(27)19-20(14-6-9-17(24)18(25)11-14)26(23(29)22(19)28)12-16-3-2-10-31-16/h2-11,20,28H,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,5,7,18,4,8,19,29,22,25,6,17,3,26,20,21,11,16,9,12,13,24,23,15,10,31,14,2,30/E:(4,5)(7,8)/rA:31cCOCCCCCCCOCCCONCCCCCCCClClCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s15;s25;d26;s27;d28;s26s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17Cl2NO5 |
All Atoms: | 48 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.79102 |
Area: | 663.788 |
Solvation: | -6.80367 |
Coulombic: | -57.0439 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.29 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.76 |
LogP (Chemaxon): | 3.73 |
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 |
---|