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Chemical ID: 4543909

COc1cccc(c1)C(=O)COC(=O)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O

Chemical ID:

4543909

Name [?]:

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

SMILES [?]:

COc1cccc(c1)C(=O)COC(=O)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O

InChi [?]:

InChI=1/C24H21NO6/c1-30-18-9-5-6-15(13-18)21(26)14-31-24(29)16-7-4-8-17(12-16)25-22(27)19-10-2-3-11-20(19)23(25)28/h2-9,12-13,19-20H,10-11,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,26,27,17,5,6,16,18,4,25,28,20,8,11,7,15,19,3,24,29,9,22,30,13,21,10,23,31,14,2,12/E:(2,3)(10,11)(19,20)(22,23)(27,28)/rA:31cCOCCCCCCCOCOCOCCCCCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;d22;s22;s24;s25;d26;s27;s24s28;s21s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁NO₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	9.84467
Area:	642.697
Solvation:	-6.22275
Coulombic:	-59.5397

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	419.427
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	2.78
LogP (Chemaxon):	2.37

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