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Chemical ID: 4655307
Chemical ID:
4655307
Name [?]:
3-hydroxy-1-(2-hydroxyethyl)-4-(4-methoxybenzoyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C2C(=C(C(=O)N2CCO)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C21H21NO5/c1-13-3-5-14(6-4-13)18-17(20(25)21(26)22(18)11-12-23)19(24)15-7-9-16(27-2)10-8-15/h3-10,18,23,25H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,3,7,4,6,21,25,22,24,14,15,2,5,20,23,9,8,18,10,11,13,16,19,17,12,26/E:(3,4)(5,6)(7,8)(9,10)/rA:27cCCCCCCCCCCCONCCOOCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s10;s9;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.68017 |
Area: | 574.78 |
Solvation: | -5.68933 |
Coulombic: | -67.5092 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.395 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.84 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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