ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7060701

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccncc3

Chemical ID:

7060701

Name [?]:

1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-pentoxyphenyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccncc3

InChi [?]:

InChI=1/C25H31N3O4/c1-4-5-6-17-32-20-9-7-18(8-10-20)22-21(23(29)19-11-13-26-14-12-19)24(30)25(31)28(22)16-15-27(2)3/h7-14,22,30H,4-6,15-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,23,2,3,4,9,11,8,12,28,32,29,31,20,19,5,10,27,7,14,13,25,15,16,30,21,18,26,24,17,6/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCOCCCCCCCCCCONCCNCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁N₃O₄
All Atoms:	63
Heavy Atoms:	32
Chiral Atoms:	None

ZAP Information [?]

Total:	11.8772
Area:	715.673
Solvation:	-6.01462
Coulombic:	-59.7597

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	11
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.63
LogP (Chemaxon):	None

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