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Chemical ID: 7024598
Chemical ID:
7024598
Name [?]:
5-(3-chlorophenyl)-4-(4-fluorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1cc(cc(c1)Cl)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H15ClFNO4/c23-15-4-1-3-14(11-15)19-18(20(26)13-6-8-16(24)9-7-13)21(27)22(28)25(19)12-17-5-2-10-29-17/h1-11,19,27H,12H2
InChi Info:
AuxInfo=1/0/N:1,17,2,6,16,24,28,25,27,18,4,14,23,3,5,26,15,9,8,21,10,11,7,29,13,22,20,12,19/E:(6,7)(8,9)/rA:29cCCCCCCClCCCCONCCCCCOOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d11;s8s11;s13;s14;d15;s16;d17;s15s18;s10;s9;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15ClFNO4 |
All Atoms: | 44 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.76111 |
Area: | 564.494 |
Solvation: | -6.35124 |
Coulombic: | -53.594 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 411.81 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.39 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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