Chemical ID: 5175123

COCCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccncc3
Chemical ID:
5175123
Name [?]:
3-hydroxy-4-(3-methoxybenzoyl)-1-(3-methoxypropyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccncc3
InChi [?]:
InChI=1/C21H22N2O5/c1-27-12-4-11-23-18(14-7-9-22-10-8-14)17(20(25)21(23)26)19(24)15-5-3-6-16(13-15)28-2/h3,5-10,13,18,25H,4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,17,4,16,18,24,28,25,27,5,3,20,23,15,19,8,7,13,9,10,26,6,14,12,11,2,21/E:(7,8)(9,10)/rA:28cCOCCCNCCCCOOCOCCCCCCOCCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s7;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:7.3845
Area:603.666
Solvation:-7.70715
Coulombic:-60.5261
Bond Count [?]
All:30
Single:21
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:382.41
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.03
LogP (Chemaxon):-0.02

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