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Chemical ID: 4853034

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(cc3)Br

Chemical ID:

4853034

Name [?]:

5-(4-bromophenyl)-1-(2-diethylaminoethyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(cc3)Br

InChi [?]:

InChI=1/C23H24BrFN2O3/c1-3-26(4-2)13-14-27-20(15-5-9-17(24)10-6-15)19(22(29)23(27)30)21(28)16-7-11-18(25)12-8-16/h5-12,20,29H,3-4,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,25,29,18,22,26,28,19,21,6,7,24,17,27,20,10,9,15,11,12,30,23,3,8,16,14,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:30cCCNCCCCNCCCCOOCOCCCCCCFCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄BrFN₂O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7682
Area:	624.968
Solvation:	-4.85597
Coulombic:	-52.7586

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	475.351
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.86
LogP (Chemaxon):	1.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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