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Chemical ID: 5288420

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCc3ccccc3)c4ccncc4

Chemical ID:

5288420

Name [?]:

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

SMILES [?]:

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCc3ccccc3)c4ccncc4

InChi [?]:

InChI=1/C26H24N2O5/c1-32-16-15-28-23(19-11-13-27-14-12-19)22(25(30)26(28)31)24(29)20-7-9-21(10-8-20)33-17-18-5-3-2-4-6-18/h2-14,23,30H,15-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,23,27,15,19,16,18,29,33,30,32,4,3,21,22,28,14,17,7,6,12,8,9,31,5,13,11,10,2,20/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33cCOCCNCCCCOOCOCCCCCCOCCCCCCCCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;d23;s24;d25;d22s26;s6;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.73206
Area:	660.103
Solvation:	-6.77051
Coulombic:	-62.7841

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.479
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.38
LogP (Chemaxon):	1.66

Name Annotations

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

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