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Chemical ID: 7034546
Chemical ID:
7034546
Name [?]:
4-benzoyl-5-(3-ethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C22H23NO5/c1-3-28-17-11-7-10-16(14-17)19-18(20(24)15-8-5-4-6-9-15)21(25)22(26)23(19)12-13-27-2/h4-11,14,19,25H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,26,25,27,6,24,28,7,5,16,17,9,23,8,4,11,10,21,12,13,15,22,20,14,18,3/E:(5,6)(8,9)/rA:28cCCOCCCCCCCCCCONCCOCOCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO5 |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.32443 |
Area: | 603.205 |
Solvation: | -5.7557 |
Coulombic: | -59.4941 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.35 |
LogP (Chemaxon): | 2.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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