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Chemical ID: 5275384

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccnc3

Chemical ID:

5275384

Name [?]:

4-(4-allyloxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3-pyridyl)-5H-pyrrol-2-one

SMILES [?]:

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccnc3

InChi [?]:

InChI=1/C22H22N2O5/c1-3-12-29-17-8-6-15(7-9-17)20(25)18-19(16-5-4-10-23-14-16)24(11-13-28-2)22(27)21(18)26/h3-10,14,19,26H,1,11-13H2,2H3

InChi Info:

AuxInfo=1/0/N:23,1,22,26,25,15,19,16,18,27,4,21,3,29,14,24,17,7,6,12,8,9,28,5,13,11,10,2,20/E:(6,7)(8,9)/rA:29cCOCCNCCCCOOCOCCCCCCOCCCCCCCNC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s6;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₂O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	8.59166
Area:	597.594
Solvation:	-6.34818
Coulombic:	-62.677

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	394.421
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.29
LogP (Chemaxon):	0.74

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value