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Chemical ID: 5695697

CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3ccc(cc3)F

Chemical ID:

5695697

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C25H29FN2O4/c1-5-27(6-2)13-14-28-22(17-7-10-19(26)11-8-17)21(24(30)25(28)31)23(29)18-9-12-20(32-4)16(3)15-18/h7-12,15,22,29H,5-6,13-14H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,18,20,2,4,27,31,13,28,30,14,6,7,17,16,26,12,29,15,10,9,11,22,24,32,3,8,21,23,25,19/E:(1,2)(5,6)(7,8)(10,11)/rA:32cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉FN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.0012
Area:	621.481
Solvation:	-55.5382
Coulombic:	-15.0097

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	440.507
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.56
LogP (Chemaxon):	0.06

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