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Chemical ID: 5673000

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)F)[O-])C(=O)C1=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

5673000

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)F)[O-])C(=O)C1=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C23H23Cl2FN2O3/c1-3-27(4-2)11-12-28-20(15-7-10-17(24)18(25)13-15)19(22(30)23(28)31)21(29)14-5-8-16(26)9-6-14/h5-10,13,20,29H,3-4,11-12H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,5,2,4,13,17,25,14,16,26,6,7,29,12,24,15,27,28,10,9,11,20,22,31,30,18,3,8,19,21,23/E:(1,2)(3,4)(5,6)(8,9)/rA:31cCCN+CCCCNCCCCCCCCCFO-COCOCCCCCCClCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s10;d20;s8s20;d22;s9;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃Cl₂FN₂O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.2461
Area:	612.601
Solvation:	-53.5611
Coulombic:	-9.9032

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.344
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.66
LogP (Chemaxon):	0.7

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