ChemDB: Chemical Search
Download
Chemical ID: 6431762
Chemical ID:
6431762
Name [?]:
1-benzyl-3-hydroxy-5-phenyl-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3)Cc4ccccc4)O
InChi [?]:
InChI=1/C27H25NO4/c1-2-17-32-22-15-13-21(14-16-22)25(29)23-24(20-11-7-4-8-12-20)28(27(31)26(23)30)18-19-9-5-3-6-10-19/h3-16,24,30H,2,17-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,22,28,30,21,23,27,31,20,24,7,9,6,10,3,25,26,19,8,5,13,18,11,14,15,17,12,32,16,4/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;d27;s28;d29;d26s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25NO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8204 |
Area: | 670.392 |
Solvation: | -4.93944 |
Coulombic: | -53.7939 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.6 |
LogP (Chemaxon): | 4.56 |
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 |
---|