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Chemical ID: 4963401

Chemical ID:

4963401

Name [?]:

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

SMILES [?]:

COC(=O)C(Cc1ccccc1)N2C(=O)c3ccccc3C2=O

InChi [?]:

InChI=1/C18H15NO4/c1-23-18(22)15(11-12-7-3-2-4-8-12)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-10,15H,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,11,18,19,8,12,17,20,6,7,16,21,5,14,22,3,13,15,23,4,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(20,21)/rA:23cCOCOCCCCCCCCNCOCCCCCCCO/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s5;s13;d14;s14;s16;d17;s18;d19;d16s20;s13s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅NO₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	8.88616
Area:	488.162
Solvation:	-3.31789
Coulombic:	-47.2682

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	309.316
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.81
LogP (Chemaxon):	2.42

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