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Chemical ID: 7034996
Chemical ID:
7034996
Name [?]:
4-(4-chlorobenzoyl)-5-(3-ethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H22ClNO5/c1-3-29-17-6-4-5-15(13-17)19-18(20(25)14-7-9-16(23)10-8-14)21(26)22(27)24(19)11-12-28-2/h4-10,13,19,26H,3,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,6,7,5,24,28,25,27,16,17,9,23,8,26,4,11,10,21,12,13,29,15,22,20,14,18,3/E:(7,8)(9,10)/rA:29cCCOCCCCCCCCCCONCCOCOCOCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s12;s11;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClNO5 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1915 |
Area: | 638.972 |
Solvation: | -5.78275 |
Coulombic: | -59.4123 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 415.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.97 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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