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Chemical ID: 4127670
Chemical ID:
4127670
Name [?]:
4-(4-allyloxybenzoyl)-5-(4-ethylphenyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OCC=C
InChi [?]:
InChI=1/C28H26N2O4/c1-3-17-34-23-11-9-22(10-12-23)26(31)24-25(21-7-5-19(4-2)6-8-21)30(28(33)27(24)32)18-20-13-15-29-16-14-20/h3,5-16,25,32H,1,4,17-18H2,2H3
InChi Info:
AuxInfo=1/0/N:34,1,33,2,4,8,5,7,26,30,27,29,17,21,18,20,32,15,3,16,6,25,28,10,9,23,11,12,19,14,24,22,13,31/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34cCCCCCCCCCCCCONCCCCNCCOCOCCCCCCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;d17;s18;d19;d16s20;s11;s10;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;s32;d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1243 |
Area: | 714.21 |
Solvation: | -5.731 |
Coulombic: | -57.661 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.09 |
LogP (Chemaxon): | 3.5 |
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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