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Chemical ID: 4812771
Chemical ID:
4812771
Name [?]:
5-(4-fluorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(tetrahydrofuran-2-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CC4CCCO4)O
InChi [?]:
InChI=1/C23H22FNO5/c1-29-17-10-6-15(7-11-17)21(26)19-20(14-4-8-16(24)9-5-14)25(23(28)22(19)27)13-18-3-2-12-30-18/h4-11,18,20,27H,2-3,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,18,22,5,7,19,21,4,8,28,24,17,6,20,3,25,11,16,9,12,13,23,15,10,30,14,2,29/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCOCCCCCCCOCCCONCCCCCCCFCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;s25;s26;s27;s25s28;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22FNO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.65142 |
Area: | 610.249 |
Solvation: | -6.60481 |
Coulombic: | -62.3256 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.423 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.63 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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