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Chemical ID: 4522654

Chemical ID:

4522654

Name [?]:

4-chloro-2-(4-ethoxyphenyl)-isoindoline-1,3-dione

SMILES [?]:

CCOc1ccc(cc1)N2C(=O)c3cccc(c3C2=O)Cl

InChi [?]:

InChI=1/C16H12ClNO3/c1-2-21-11-8-6-10(7-9-11)18-15(19)12-4-3-5-13(17)14(12)16(18)20/h3-9H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,15,14,16,6,8,5,9,7,4,13,17,18,11,19,21,10,12,20,3/E:(6,7)(8,9)/rA:21nCCOCCCCCCNCOCCCCCCCOCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;d13s17;s10s18;d19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂ClNO₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.73082
Area:	477.272
Solvation:	-3.20098
Coulombic:	-34.2229

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	301.724
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.66
LogP (Chemaxon):	2.92

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