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Chemical ID: 4418754

Cc1ccc(cc1C)C(=O)COC(=O)c2cccc(c2)N3C(=O)C4CC=CC(C4C3=O)C

Chemical ID:

4418754

Name [?]:

[2-(3,4-dimethylphenyl)-2-oxo-ethyl] 3-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

SMILES [?]:

Cc1ccc(cc1C)C(=O)COC(=O)c2cccc(c2)N3C(=O)C4CC=CC(C4C3=O)C

InChi [?]:

InChI=1/C26H25NO5/c1-15-10-11-18(12-17(15)3)22(28)14-32-26(31)19-7-5-8-20(13-19)27-24(29)21-9-4-6-16(2)23(21)25(27)30/h4-8,10-13,16,21,23H,9,14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,32,8,26,17,27,16,18,25,3,4,6,20,11,2,28,7,5,15,19,24,9,29,22,30,13,21,10,23,31,14,12/rA:32cCCCCCCCCCOCOCOCCCCCCNCOCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;d22;s22;s24;s25;d26;s27;s24s28;s21s29;d30;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅NO₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	3

ZAP Information [?]

Total:	11.9263
Area:	664.874
Solvation:	-4.69554
Coulombic:	-53.6145

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.48
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.24
LogP (Chemaxon):	3.88

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