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Chemical ID: 4639975

c1cc2c(cc1c3ccc4c(c3)C(=O)N(C4=O)CCCO)C(=O)N(C2=O)CCCO

Chemical ID:

4639975

Name [?]:

2-(3-hydroxypropyl)-5-[2-(3-hydroxypropyl)-1,3-dioxo-isoindolin-5-yl]-isoindoline-1,3-dione

SMILES [?]:

c1cc2c(cc1c3ccc4c(c3)C(=O)N(C4=O)CCCO)C(=O)N(C2=O)CCCO

InChi [?]:

InChI=1/C22H20N2O6/c25-9-1-7-23-19(27)15-5-3-13(11-17(15)21(23)29)14-4-6-16-18(12-14)22(30)24(20(16)28)8-2-10-26/h3-6,11-12,25-26H,1-2,7-10H2

InChi Info:

AuxInfo=1/0/N:19,28,8,1,9,2,18,27,20,29,12,5,7,6,10,3,11,4,16,25,13,22,15,24,21,30,17,26,14,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:30nCCCCCCCCCCCCCONCOCCCOCONCOCCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s10s15;d16;s15;s18;s19;s20;s4;d22;s22;s3s24;d25;s24;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀N₂O₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.83263
Area:	652.265
Solvation:	-6.47399
Coulombic:	-85.1246

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	408.404
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.48
LogP (Chemaxon):	0.11

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