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Chemical ID: 7205844

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3F)CC[NH+]4CCOCC4)O)OCC=C

Chemical ID:

7205844

Name [?]:

4-(4-allyloxy-2-methyl-benzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3F)CC[NH+]4CCOCC4)O)OCC=C

InChi [?]:

InChI=1/C27H29FN2O5/c1-3-14-35-19-8-9-20(18(2)17-19)25(31)23-24(21-6-4-5-7-22(21)28)30(27(33)26(23)32)11-10-29-12-15-34-16-13-29/h3-9,17,24,32H,1,10-16H2,2H3/p+1

InChi Info:

AuxInfo=1/1/N:35,1,34,18,19,17,20,5,6,24,23,26,30,33,27,29,3,2,4,7,16,21,10,15,8,11,12,22,25,14,9,31,13,28,32/E:(12,13)(15,16)/rA:35cCCCCCCCCOCCCONCCCCCCCFCCN+CCOCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s14;s23;s24;s25;s26;s27;s28;s25s29;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀FN₂O₅₊
All Atoms:	65
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.2608
Area:	669.145
Solvation:	-38.9895
Coulombic:	-29.6077

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	481.536
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.78
LogP (Chemaxon):	1.45

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