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Chemical ID: 4756992

Chemical ID:

4756992

Name [?]:

2-[2-(4-methoxyphenyl)-2-oxo-ethyl]isoindoline-1,3-dione

SMILES [?]:

COc1ccc(cc1)C(=O)CN2C(=O)c3ccccc3C2=O

InChi [?]:

InChI=1/C17H13NO4/c1-22-12-8-6-11(7-9-12)15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,17,18,16,19,5,7,4,8,11,6,3,15,20,9,13,21,12,10,14,22,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)(16,17)(20,21)/rA:22nCOCCCCCCCOCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.49739
Area:	487.151
Solvation:	-4.68139
Coulombic:	-41.9233

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	295.289
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.37
LogP (Chemaxon):	1.44

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