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Chemical ID: 5699013

COc1ccc(c(c1)OC)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4

Chemical ID:

5699013

Name [?]:

[2-(2,4-dimethoxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-fluorophenyl)-methanolate

SMILES [?]:

COc1ccc(c(c1)OC)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4

InChi [?]:

InChI=1/C25H27FN2O6/c1-32-18-7-8-19(20(15-18)33-2)22-21(23(29)16-3-5-17(26)6-4-16)24(30)25(31)28(22)10-9-27-11-13-34-14-12-27/h3-8,15,22,29H,9-14H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,10,15,19,16,18,4,5,28,27,30,34,31,33,8,14,17,3,6,7,12,11,13,22,24,20,29,26,21,23,25,2,9,32/E:(3,4)(5,6)(11,12)(13,14)/rA:34cCOCCCCCCOCCCCCCCCCCFO-COCONCCN+CCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s13;s12;d22;s22;d24;s11s24;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇FN₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.7435
Area:	650.964
Solvation:	-56.0176
Coulombic:	-30.444

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.49
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.0
LogP (Chemaxon):	-0.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value