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Chemical ID: 7024592
Chemical ID:
7024592
Name [?]:
4-benzoyl-5-(3-chlorophenyl)-1-(2-furylmethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Cl)Cc4ccco4)O
InChi [?]:
InChI=1/C22H16ClNO4/c23-16-9-4-8-15(12-16)19-18(20(25)14-6-2-1-3-7-14)21(26)22(27)24(19)13-17-10-5-11-28-17/h1-12,19,26H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,17,25,3,5,16,18,24,26,20,22,4,15,19,23,9,14,7,10,11,21,13,8,28,12,27/E:(2,3)(6,7)/rA:28cCCCCCCCOCCCONCCCCCCCClCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s11;s9s13;s14;s15;d16;s17;d18;d15s19;s19;s13;s22;d23;s24;d25;s23s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16ClNO4 |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.91615 |
Area: | 567.836 |
Solvation: | -5.27976 |
Coulombic: | -51.0609 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.819 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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