ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5282999

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

Chemical ID:

5282999

Name [?]:

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

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

InChi [?]:

InChI=1/C25H29N3O4/c1-4-17-32-20-9-7-19(8-10-20)23(29)21-22(18-11-13-26-14-12-18)28(25(31)24(21)30)16-15-27(5-2)6-3/h4,7-14,22,30H,1,5-6,15-17H2,2-3H3

InChi Info:

AuxInfo=1/0/N:26,1,5,25,2,4,18,22,19,21,28,32,29,31,6,7,24,27,17,20,10,9,15,11,12,30,3,8,16,14,13,23/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:32cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s24;d25;s9;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2512
Area:	690.522
Solvation:	-6.01185
Coulombic:	-60.7477

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	435.516
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.18
LogP (Chemaxon):	-0.54

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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