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Chemical ID: 7148199

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC)O)C(=O)C1=O)c3ccc(cc3)F

Chemical ID:

7148199

Name [?]:

2-[3-[(4-ethoxyphenyl)-hydroxy-methylene]-2-(4-fluorophenyl)-4,5-dioxo-pyrrolidin-1-yl]ethyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC)O)C(=O)C1=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C25H29FN2O4/c1-4-27(5-2)15-16-28-22(17-7-11-19(26)12-8-17)21(24(30)25(28)31)23(29)18-9-13-20(14-10-18)32-6-3/h7-14,22,29H,4-6,15-16H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,20,2,4,19,27,31,13,17,28,30,14,16,6,7,26,12,29,15,10,9,11,22,24,32,3,8,21,23,25,18/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/rA:32cCCN+CCCCNCCCCCCCCCOCCOCOCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀FN₂O₄₊
All Atoms:	62
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.723
Area:	631.008
Solvation:	-37.4982
Coulombic:	-22.7176

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	441.515
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.75
LogP (Chemaxon):	-0.09

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