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Chemical ID: 4836199
Chemical ID:
4836199
Name [?]:
5-(4-allyloxyphenyl)-4-benzoyl-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)OCC=C
InChi [?]:
InChI=1/C24H25NO5/c1-3-15-30-19-12-10-17(11-13-19)21-20(22(26)18-8-5-4-6-9-18)23(27)24(28)25(21)14-7-16-29-2/h3-6,8-13,21,27H,1,7,14-16H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,18,17,19,4,16,20,22,26,23,25,5,28,3,21,15,24,8,7,13,9,10,6,14,12,11,2,27/E:(5,6)(8,9)(10,11)(12,13)/rA:30cCOCCCNCCCCOOCOCCCCCCCCCCCCOCCC/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;s24;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.51066 |
Area: | 655.956 |
Solvation: | -6.88823 |
Coulombic: | -60.2772 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 407.459 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 2.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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