(1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate

C134H98Cl2F6N10O39 — CID 158408122

IUPAC(1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate
SMILESCC(=O)CC(=O)ON1C(=O)c2ccccc2C1=O.CCCCC(CC)C(=O)ON1C(=O)c2ccccc2C1=O.Cc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)N1CCOCC1.O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl.O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1.O=C(Oc1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H7F6NO4.C16H11NO4.C16H19NO4.C15H7Cl2NO4.C15H9NO5.C15H15NO4.C15H9NO4.C13H12N2O5.C12H9NO5/c18-16(19,20)8-5-6-11(12(7-8)17(21,22)23)15(27)28-24-13(25)9-3-1-2-4-10(9)14(24)26;1-10-6-2-3-7-11(10)16(20)21-17-14(18)12-8-4-5-9-13(12)15(17)19;1-3-5-8-11(4-2)16(20)21-17-14(18)12-9-6-7-10-13(12)15(17)19;16-8-5-6-11(12(17)7-8)15(21)22-18-13(19)9-3-1-2-4-10(9)14(18)20;17-13-11-8-4-5-9-12(11)14(18)16(13)21-15(19)20-10-6-2-1-3-7-10;2*17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-7-19-8-6-14;1-7(14)6-10(15)18-13-11(16)8-4-2-3-5-9(8)12(13)17/h1-7H;2-9H,1H3;6-7,9-11H,3-5,8H2,1-2H3;1-7H;1-9H;4-5,8-10H,1-3,6-7H2;1-9H;1-4H,5-8H2;2-5H,6H2,1H3
InChIKeyGYYLIUJJKCOJAT-UHFFFAOYSA-N
MW2657.18 g/mol
LogP20.95
Rot. Bonds22

About (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate

(1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate (PubChem CID 158408122) has the molecular formula C134H98Cl2F6N10O39 and a molecular weight of 2657.18 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate
PubChem CID158408122
Molecular FormulaC134H98Cl2F6N10O39
Molecular Weight2657.18 g/mol
Exact Mass2654.53
IUPAC Name(1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate
SMILESCC(=O)CC(=O)ON1C(=O)c2ccccc2C1=O.CCCCC(CC)C(=O)ON1C(=O)c2ccccc2C1=O.Cc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)N1CCOCC1.O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl.O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1.O=C(Oc1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H7F6NO4.C16H11NO4.C16H19NO4.C15H7Cl2NO4.C15H9NO5.C15H15NO4.C15H9NO4.C13H12N2O5.C12H9NO5/c18-16(19,20)8-5-6-11(12(7-8)17(21,22)23)15(27)28-24-13(25)9-3-1-2-4-10(9)14(24)26;1-10-6-2-3-7-11(10)16(20)21-17-14(18)12-8-4-5-9-13(12)15(17)19;1-3-5-8-11(4-2)16(20)21-17-14(18)12-9-6-7-10-13(12)15(17)19;16-8-5-6-11(12(17)7-8)15(21)22-18-13(19)9-3-1-2-4-10(9)14(18)20;17-13-11-8-4-5-9-12(11)14(18)16(13)21-15(19)20-10-6-2-1-3-7-10;2*17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-7-19-8-6-14;1-7(14)6-10(15)18-13-11(16)8-4-2-3-5-9(8)12(13)17/h1-7H;2-9H,1H3;6-7,9-11H,3-5,8H2,1-2H3;1-7H;1-9H;4-5,8-10H,1-3,6-7H2;1-9H;1-4H,5-8H2;2-5H,6H2,1H3
InChIKeyGYYLIUJJKCOJAT-UHFFFAOYSA-N
XLogP20.95
TPSA611.89 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds22
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002657.18
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate (CID 158408122) is (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate is CC(=O)CC(=O)ON1C(=O)c2ccccc2C1=O.CCCCC(CC)C(=O)ON1C(=O)c2ccccc2C1=O.Cc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)N1CCOCC1.O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(C(F)(F)F)cc1C(F)(F)F.O=C(ON1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl.O=C(ON1C(=O)c2ccccc2C1=O)c1ccccc1.O=C(Oc1ccccc1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate?
The InChIKey is GYYLIUJJKCOJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F6NO4.C16H11NO4.C16H19NO4.C15H7Cl2NO4.C15H9NO5.C15H15NO4.C15H9NO4.C13H12N2O5.C12H9NO5/c18-16(19,20)8-5-6-11(12(7-8)17(21,22)23)15(27)28-24-13(25)9-3-1-2-4-10(9)14(24)26;1-10-6-2-3-7-11(10)16(20)21-17-14(18)12-8-4-5-9-13(12)15(17)19;1-3-5-8-11(4-2)16(20)21-17-14(18)12-9-6-7-10-13(12)15(17)19;16-8-5-6-11(12(17)7-8)15(21)22-18-13(19)9-3-1-2-4-10(9)14(18)20;17-13-11-8-4-5-9-12(11)14(18)16(13)21-15(19)20-10-6-2-1-3-7-10;2*17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-7-19-8-6-14;1-7(14)6-10(15)18-13-11(16)8-4-2-3-5-9(8)12(13)17/h1-7H;2-9H,1H3;6-7,9-11H,3-5,8H2,1-2H3;1-7H;1-9H;4-5,8-10H,1-3,6-7H2;1-9H;1-4H,5-8H2;2-5H,6H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate?
(1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate has a molecular weight of 2657.18 g/mol, XLogP of 20.95, 22 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) benzoate;(1,3-dioxoisoindol-2-yl) 2,4-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,4-dichlorobenzoate;(1,3-dioxoisoindol-2-yl) 2-ethylhexanoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) 3-oxobutanoate;(1,3-dioxoisoindol-2-yl) phenyl carbonate is sourced from PubChem (CID 158408122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).