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Chemical ID: 7034935
Chemical ID:
7034935
Name [?]:
5-(3-allyloxyphenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Cl)c3cccc(c3)OCC=C
InChi [?]:
InChI=1/C23H22ClNO5/c1-3-12-30-18-6-4-5-16(14-18)20-19(21(26)15-7-9-17(24)10-8-15)22(27)23(28)25(20)11-13-29-2/h3-10,14,20,27H,1,11-13H2,2H3
InChi Info:
AuxInfo=1/0/N:30,1,29,23,22,24,15,19,16,18,4,28,3,26,14,21,17,25,7,6,12,8,9,20,5,13,11,10,2,27/E:(7,8)(9,10)/rA:30cCOCCNCCCCOOCOCCCCCCClCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s6;s21;d22;s23;d24;d21s25;s25;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22ClNO5 |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6829 |
Area: | 660.923 |
Solvation: | -5.84019 |
Coulombic: | -61.1259 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 427.877 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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