(1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate

C128H90F6N10O34 — CID 158867532

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate
SMILESCC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.COc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.Cc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.O=C(Nc1ccccc1)ON1C(=O)c2ccccc2C1=O.O=C(ON1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)N1CCOCC1.O=C(ON1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15NO4.C17H7F6NO4.C16H11NO5.C16H11NO4.C15H10N2O4.C15H15NO4.C14H9NO4.C13H12N2O5/c24-20-17-13-7-8-14-18(17)21(25)23(20)27-22(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;18-16(19,20)9-5-8(6-10(7-9)17(21,22)23)15(27)28-24-13(25)11-3-1-2-4-12(11)14(24)26;1-21-13-9-5-4-8-12(13)16(20)22-17-14(18)10-6-2-3-7-11(10)15(17)19;1-10-6-2-3-7-11(10)16(20)21-17-14(18)12-8-4-5-9-13(12)15(17)19;18-13-11-8-4-5-9-12(11)14(19)17(13)21-15(20)16-10-6-2-1-3-7-10;17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;1-8(16)19-15-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(15)18;16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-7-19-8-6-14/h1-14,19H;1-7H;2-9H,1H3;2-9H,1H3;1-9H,(H,16,20);4-5,8-10H,1-3,6-7H2;2-7H,1H3;1-4H,5-8H2
InChIKeyJBKUYDCHRCVOJC-UHFFFAOYSA-N
MW2426.15 g/mol
LogP19.44
Rot. Bonds17

About (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate

(1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate (PubChem CID 158867532) has the molecular formula C128H90F6N10O34 and a molecular weight of 2426.15 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate
PubChem CID158867532
Molecular FormulaC128H90F6N10O34
Molecular Weight2426.15 g/mol
Exact Mass2424.55
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate
SMILESCC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.COc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.Cc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.O=C(Nc1ccccc1)ON1C(=O)c2ccccc2C1=O.O=C(ON1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)N1CCOCC1.O=C(ON1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15NO4.C17H7F6NO4.C16H11NO5.C16H11NO4.C15H10N2O4.C15H15NO4.C14H9NO4.C13H12N2O5/c24-20-17-13-7-8-14-18(17)21(25)23(20)27-22(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;18-16(19,20)9-5-8(6-10(7-9)17(21,22)23)15(27)28-24-13(25)11-3-1-2-4-12(11)14(24)26;1-21-13-9-5-4-8-12(13)16(20)22-17-14(18)10-6-2-3-7-11(10)15(17)19;1-10-6-2-3-7-11(10)16(20)21-17-14(18)12-8-4-5-9-13(12)15(17)19;18-13-11-8-4-5-9-12(11)14(19)17(13)21-15(20)16-10-6-2-1-3-7-10;17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;1-8(16)19-15-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(15)18;16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-7-19-8-6-14/h1-14,19H;1-7H;2-9H,1H3;2-9H,1H3;1-9H,(H,16,20);4-5,8-10H,1-3,6-7H2;2-7H,1H3;1-4H,5-8H2
InChIKeyJBKUYDCHRCVOJC-UHFFFAOYSA-N
XLogP19.44
TPSA543.17 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002426.15
LogP ≤ 519.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate with MolForge

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Related Compounds

[5-(3-methylphenyl)-1,3-dioxoisoindol-2-yl] morpholine-4-carboxylate
CID 177183635
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
CID 4168101
ethyl 2-morpholin-4-yl-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 2308619
2-[1-[3-(2-methylphenyl)-5-(trifluoromethyl)benzoyl]piperidin-4-yl]-N-phenylacetamide
CID 59925822
N-[3-(cyclohexanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880083
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[(1R)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 98387255
methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-yl]acetate
CID 56842069
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
N-[3-(cyclopentanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880084
1-(3,3-diphenylpropyl)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58182491
2-[(E)-[amino-(2-methoxyphenyl)methylidene]amino]oxy-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 51924820

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate (CID 158867532) is (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate is CC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.COc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.Cc1ccccc1C(=O)ON1C(=O)c2ccccc2C1=O.O=C(Nc1ccccc1)ON1C(=O)c2ccccc2C1=O.O=C(ON1C(=O)c2ccccc2C1=O)C(c1ccccc1)c1ccccc1.O=C(ON1C(=O)c2ccccc2C1=O)C1CCCCC1.O=C(ON1C(=O)c2ccccc2C1=O)N1CCOCC1.O=C(ON1C(=O)c2ccccc2C1=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate?
The InChIKey is JBKUYDCHRCVOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO4.C17H7F6NO4.C16H11NO5.C16H11NO4.C15H10N2O4.C15H15NO4.C14H9NO4.C13H12N2O5/c24-20-17-13-7-8-14-18(17)21(25)23(20)27-22(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16;18-16(19,20)9-5-8(6-10(7-9)17(21,22)23)15(27)28-24-13(25)11-3-1-2-4-12(11)14(24)26;1-21-13-9-5-4-8-12(13)16(20)22-17-14(18)10-6-2-3-7-11(10)15(17)19;1-10-6-2-3-7-11(10)16(20)21-17-14(18)12-8-4-5-9-13(12)15(17)19;18-13-11-8-4-5-9-12(11)14(19)17(13)21-15(20)16-10-6-2-1-3-7-10;17-13-11-8-4-5-9-12(11)14(18)16(13)20-15(19)10-6-2-1-3-7-10;1-8(16)19-15-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(15)18;16-11-9-3-1-2-4-10(9)12(17)15(11)20-13(18)14-5-7-19-8-6-14/h1-14,19H;1-7H;2-9H,1H3;2-9H,1H3;1-9H,(H,16,20);4-5,8-10H,1-3,6-7H2;2-7H,1H3;1-4H,5-8H2.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate has a molecular weight of 2426.15 g/mol, XLogP of 19.44, 17 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) acetate;(1,3-dioxoisoindol-2-yl) 3,5-bis(trifluoromethyl)benzoate;(1,3-dioxoisoindol-2-yl) cyclohexanecarboxylate;(1,3-dioxoisoindol-2-yl) 2,2-diphenylacetate;(1,3-dioxoisoindol-2-yl) 2-methoxybenzoate;(1,3-dioxoisoindol-2-yl) 2-methylbenzoate;(1,3-dioxoisoindol-2-yl) morpholine-4-carboxylate;(1,3-dioxoisoindol-2-yl) N-phenylcarbamate is sourced from PubChem (CID 158867532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).