Chemical ID: 7015106

COCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)I
Chemical ID:
7015106
Name [?]:
3-hydroxy-5-(4-iodophenyl)-4-(3-methoxybenzoyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)I
InChi [?]:
InChI=1/C21H20INO5/c1-27-11-10-23-18(13-6-8-15(22)9-7-13)17(20(25)21(23)26)19(24)14-4-3-5-16(12-14)28-2/h3-9,12,18,25H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,16,15,17,23,27,24,26,4,3,19,22,14,25,18,7,6,12,8,9,28,5,13,11,10,2,20/E:(6,7)(8,9)/rA:28cCOCCNCCCCOOCOCCCCCCOCCCCCCCI/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s6;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20INO5
All Atoms:48
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.6313
Area:624.891
Solvation:-5.99098
Coulombic:-58.6546
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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