ChemDB: Chemical Search
Download
Chemical ID: 7036161
Chemical ID:
7036161
Name [?]:
1-benzyl-5-(4-butoxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C31H33NO6/c1-4-6-18-38-25-17-14-23(19-26(25)37-5-2)28-27(29(33)22-12-15-24(36-3)16-13-22)30(34)31(35)32(28)20-21-10-8-7-9-11-21/h7-17,19,28,34H,4-6,18,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,38,2,13,3,25,24,26,23,27,32,36,8,33,35,7,4,10,21,22,31,9,34,6,11,16,15,29,17,18,20,30,28,19,37,12,5/E:(8,9)(10,11)(12,13)(15,16)/rA:38cCCCCOCCCCCCOCCCCCCONCCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;d23;s24;d25;d22s26;s17;s16;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33NO6 |
All Atoms: | 71 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2881 |
Area: | 792.908 |
Solvation: | -8.53463 |
Coulombic: | -66.3619 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.16 |
LogP (Chemaxon): | 4.79 |
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 |
---|