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Chemical ID: 5164543
Chemical ID:
5164543
Name [?]:
5-(4-chlorophenyl)-4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-methyl-5H-pyrrol-2-one
SMILES [?]:
CN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)OC)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H18ClNO5/c1-22-17(11-4-7-13(21)8-5-11)16(19(24)20(22)25)18(23)12-6-9-14(26-2)15(10-12)27-3/h4-10,17,24H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,18,22,26,12,23,25,13,16,21,11,24,14,15,4,3,9,5,6,27,2,10,8,7,19,17/E:(4,5)(7,8)/rA:27cCNCCCCOOCOCCCCCCOCOCCCCCCCCl/rB:s1;s2;s3;d4;s2s5;d6;s5;s4;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s3;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClNO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.58231 |
Area: | 589.969 |
Solvation: | -7.16692 |
Coulombic: | -56.8594 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.813 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.38 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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