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Chemical ID: 4864885
Chemical ID:
4864885
Name [?]:
5-(3-allyloxyphenyl)-4-benzoyl-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1cccc(c1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C26H28N2O5/c1-2-15-33-21-10-6-9-20(18-21)23-22(24(29)19-7-4-3-5-8-19)25(30)26(31)28(23)12-11-27-13-16-32-17-14-27/h2-10,18,23,30H,1,11-17H2
InChi Info:
AuxInfo=1/0/N:1,2,31,30,32,7,29,33,8,6,18,17,20,24,3,21,23,10,28,9,5,12,11,26,13,14,19,16,27,25,15,22,4/E:(4,5)(7,8)(13,14)(16,17)/rA:33cCCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCC/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s19s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0143 |
Area: | 704.089 |
Solvation: | -6.58789 |
Coulombic: | -66.0038 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.18 |
LogP (Chemaxon): | 1.06 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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