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Chemical ID: 5652345

CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2CC[NH+](CC)CC

Chemical ID:

5652345

Name [?]:

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

SMILES [?]:

CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)F)[O-])C(=O)C(=O)N2CC[NH+](CC)CC

InChi [?]:

InChI=1/C26H31FN2O4/c1-4-16-33-21-9-7-8-19(17-21)23-22(24(30)18-10-12-20(27)13-11-18)25(31)26(32)29(23)15-14-28(5-2)6-3/h7-13,17,23,30H,4-6,14-16H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,31,33,2,30,32,7,8,6,15,19,16,18,28,27,3,10,14,9,17,5,12,11,13,22,24,20,29,26,21,23,25,4/E:(2,3)(5,6)(10,11)(12,13)/rA:33cCCCOCCCCCCCCCCCCCCCFO-COCONCCN+CCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s13;s12;d22;s22;d24;s11s24;s26;s27;s28;s29;s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁FN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.318
Area:	683.274
Solvation:	-55.3999
Coulombic:	-16.1737

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.534
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.11
LogP (Chemaxon):	0.31

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