ChemDB: Chemical Search
Download
Chemical ID: 6614255
Chemical ID:
6614255
Name [?]:
4-benzoyl-5-(4-benzyloxy-3-methoxy-phenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(c(c3)OC)OCc4ccccc4
InChi [?]:
InChI=1/C29H29NO6/c1-34-17-9-16-30-26(25(28(32)29(30)33)27(31)21-12-7-4-8-13-21)22-14-15-23(24(18-22)35-2)36-19-20-10-5-3-6-11-20/h3-8,10-15,18,26,32H,9,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,34,18,33,35,17,19,4,32,36,16,20,22,23,5,3,26,30,31,15,21,24,25,8,7,13,9,10,6,14,12,11,2,27,29/E:(5,6)(7,8)(10,11)(12,13)/rA:36cCOCCCNCCCCOOCOCCCCCCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s7;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.47797 |
Area: | 750.05 |
Solvation: | -9.27328 |
Coulombic: | -66.537 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.64 |
LogP (Chemaxon): | 3.38 |
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 |
---|