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Chemical ID: 5671249

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)F)[O-])C(=O)C1=O)c3cccc(c3)OCC=C

Chemical ID:

5671249

Name [?]:

[2-(3-allyloxyphenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-fluorophenyl)-methanolate

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)F)[O-])C(=O)C1=O)c3cccc(c3)OCC=C

InChi [?]:

InChI=1/C25H27FN2O4/c1-4-15-32-20-8-5-7-18(16-20)22-21(23(29)17-9-11-19(26)12-10-17)24(30)25(31)28(22)14-6-13-27(2)3/h4-5,7-12,16,22,29H,1,6,13-15H2,2-3H3

InChi Info:

AuxInfo=1/1/N:32,1,3,31,25,5,24,26,12,16,13,15,4,6,30,28,11,23,14,27,9,8,10,19,21,17,2,7,18,20,22,29/E:(2,3)(9,10)(11,12)/rA:32cCN+CCCCNCCCCCCCCCFO-COCOCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s7s19;d21;s8;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇FN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-42.9472
Area:	644.871
Solvation:	-59.069
Coulombic:	-15.3442

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	438.491
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.46
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

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Chemical Mix	Source	External ID	Descriptor	Value