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Chemical ID: 4404518
Chemical ID:
4404518
Name [?]:
3-hydroxy-5-(4-iodophenyl)-4-(4-methoxybenzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)I
InChi [?]:
InChI=1/C21H20INO5/c1-27-12-11-23-18(13-3-7-15(22)8-4-13)17(20(25)21(23)26)19(24)14-5-9-16(28-2)10-6-14/h3-10,18,25H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,23,27,15,19,24,26,16,18,4,3,22,14,25,17,7,6,12,8,9,28,5,13,11,10,2,20/E:(3,4)(5,6)(7,8)(9,10)/rA:28cCOCCNCCCCOOCOCCCCCCOCCCCCCCI/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s6;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20INO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.17571 |
Area: | 593.141 |
Solvation: | -5.65282 |
Coulombic: | -57.9654 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 493.292 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.99 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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