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Chemical ID: 7193572

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CC[NH+](C)C)O

Chemical ID:

7193572

Name [?]:

2-[3-(4-allyloxy-3-methyl-benzoyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CC[NH+](C)C)O

InChi [?]:

InChI=1/C25H27FN2O4/c1-5-14-32-20-11-8-18(15-16(20)2)23(29)21-22(17-6-9-19(26)10-7-17)28(13-12-27(3)4)25(31)24(21)30/h5-11,15,22,30H,1,12-14H2,2-4H3/p+1

InChi Info:

AuxInfo=1/1/N:11,1,30,31,10,21,25,5,22,24,6,28,27,9,3,2,20,4,23,7,14,19,12,15,16,26,29,18,13,32,17,8/E:(3,4)(6,7)(9,10)/rA:32cCCCCCCCOCCCCOCCCONCCCCCCCFCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈FN₂O₄₊
All Atoms:	60
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.4952
Area:	686.646
Solvation:	-40.6614
Coulombic:	-21.4871

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	439.499
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.97
LogP (Chemaxon):	0.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value