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Chemical ID: 5686176

c1ccc(cc1)CC(C(=O)OCCN2C(=O)c3ccccc3C2=O)N4C(=O)c5ccccc5C4=O

Chemical ID:

5686176

Name [?]:

2-(1,3-dioxoisoindolin-2-yl)ethyl 2-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanoate

SMILES [?]:

c1ccc(cc1)CC(C(=O)OCCN2C(=O)c3ccccc3C2=O)N4C(=O)c5ccccc5C4=O

InChi [?]:

InChI=1/C27H20N2O6/c30-23-18-10-4-5-11-19(18)24(31)28(23)14-15-35-27(34)22(16-17-8-2-1-3-9-17)29-25(32)20-12-6-7-13-21(20)26(29)33/h1-13,22H,14-16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,19,20,30,31,3,5,18,21,29,32,13,12,7,4,17,22,28,33,8,15,23,26,34,9,14,25,16,24,27,35,10,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(18,19)(20,21)(23,24)(25,26)(30,31)(32,33)/rA:35cCCCCCCCCCOOCCNCOCCCCCCCONCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;d23;s8;s25;d26;s26;s28;d29;s30;d31;d28s32;s25s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₀N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9846
Area:	675.242
Solvation:	-4.89646
Coulombic:	-74.051

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	468.458
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.73
LogP (Chemaxon):	2.87

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