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Chemical ID: 4827681
Chemical ID:
4827681
Name [?]:
3-hydroxy-1-(2-hydroxyethyl)-5-phenyl-4-(3-phenylprop-2-enoyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)C2=C(C(=O)N(C2c3ccccc3)CCO)O
InChi [?]:
InChI=1/C21H19NO4/c23-14-13-22-19(16-9-5-2-6-10-16)18(20(25)21(22)26)17(24)12-11-15-7-3-1-4-8-15/h1-12,19,23,25H,13-14H2
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,3,5,18,22,7,8,23,24,4,17,9,11,16,12,13,15,25,10,26,14/E:(3,4)(5,6)(7,8)(9,10)/rA:26cCCCCCCCCCOCCCONCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s15;s23;s24;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.39808 |
Area: | 543.135 |
Solvation: | -5.18028 |
Coulombic: | -60.7046 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.38 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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