Chemical ID: 7015075

COCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccccc3
Chemical ID:
7015075
Name [?]:
3-hydroxy-4-(3-methoxybenzoyl)-1-(2-methoxyethyl)-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccccc3
InChi [?]:
InChI=1/C21H21NO5/c1-26-12-11-22-18(14-7-4-3-5-8-14)17(20(24)21(22)25)19(23)15-9-6-10-16(13-15)27-2/h3-10,13,18,24H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,24,26,16,23,27,15,17,4,3,19,22,14,18,7,6,12,8,9,5,13,11,10,2,20/E:(4,5)(7,8)/rA:27cCOCCNCCCCOOCOCCCCCCOCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21NO5
All Atoms:48
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:8.36687
Area:575.319
Solvation:-6.0161
Coulombic:-58.938
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

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Descriptor Annotations

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