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Chemical ID: 4836121
Chemical ID:
4836121
Name [?]:
4-benzoyl-5-(4-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H20ClNO4/c1-27-13-5-12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-3-2-4-7-15/h2-4,6-11,18,25H,5,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,4,16,20,22,26,23,25,5,3,21,15,24,8,7,13,9,10,27,6,14,12,11,2/E:(3,4)(6,7)(8,9)(10,11)/rA:27cCOCCCNCCCCOOCOCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s7;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.65781 |
Area: | 602.677 |
Solvation: | -5.40911 |
Coulombic: | -52.4138 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.841 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.99 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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