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Chemical ID: 4543908

COc1cccc(c1)C(=O)COC(=O)c2ccc(cc2)N3C(=O)C4CC=CCC4C3=O

Chemical ID:

4543908

Name [?]:

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

SMILES [?]:

COc1cccc(c1)C(=O)COC(=O)c2ccc(cc2)N3C(=O)C4CC=CCC4C3=O

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,26,27,5,6,4,25,28,16,20,17,19,8,11,15,7,18,3,24,29,9,22,30,13,21,10,23,31,14,2,12/E:(2,3)(7,8)(9,10)(11,12)(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;s18;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:	9.95014
Area:	644.844
Solvation:	-6.17096
Coulombic:	-59.641

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