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Chemical ID: 6401930

c1ccc(cc1)C(=O)COC(=O)c2ccccc2N3C(=O)C4CC=CCC4C3=O

Chemical ID:

6401930

Name [?]:

phenacyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

SMILES [?]:

c1ccc(cc1)C(=O)COC(=O)c2ccccc2N3C(=O)C4CC=CCC4C3=O

InChi [?]:

InChI=1/C23H19NO5/c25-20(15-8-2-1-3-9-15)14-29-23(28)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(24)27/h1-9,12-13,16-17H,10-11,14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,24,25,15,16,3,5,23,26,14,17,9,4,22,27,13,18,7,20,28,11,19,8,21,29,12,10/E:(2,3)(4,5)(8,9)(10,11)(16,17)(21,22)(26,27)/rA:29cCCCCCCCOCOCOCCCCCCNCOCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;s23;d24;s25;s22s26;s19s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉NO₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	10.0618
Area:	597.282
Solvation:	-4.87029
Coulombic:	-53.5339

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	389.401
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.87
LogP (Chemaxon):	2.62

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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