Chemical ID: 4404518

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(cc3)I
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue