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Chemical ID: 4334771
Chemical ID:
4334771
Name [?]:
4-benzoyl-3-hydroxy-1-(2-methoxyethyl)-5-(2-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccccc3OC
InChi [?]:
InChI=1/C21H21NO5/c1-26-13-12-22-18(15-10-6-7-11-16(15)27-2)17(20(24)21(22)25)19(23)14-8-4-3-5-9-14/h3-11,18,24H,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,17,16,18,22,23,15,19,21,24,4,3,14,20,25,7,6,12,8,9,5,13,11,10,2,26/E:(4,5)(8,9)/rA:27cCOCCNCCCCOOCOCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.2308 |
Area: | 535.375 |
Solvation: | -5.15358 |
Coulombic: | -59.3172 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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