[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate

C27H17F3N2O6 — CID 20758216

IUPAC[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate
SMILESCc1ccc(C(OC(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H17F3N2O6/c1-13-3-5-14(6-4-13)21(27(28,29)30)38-26(37)15-7-9-16(10-8-15)32-24(35)19-11-17-18(12-20(19)25(32)36)23(34)31(2)22(17)33/h3-12,21H,1-2H3
InChIKeyGNRDLUNMKZSUBJ-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.21
Rot. Bonds4

About [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate

[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate (PubChem CID 20758216) has the molecular formula C27H17F3N2O6 and a molecular weight of 522.44 g/mol. Its IUPAC name is [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate
PubChem CID20758216
Molecular FormulaC27H17F3N2O6
Molecular Weight522.44 g/mol
Exact Mass522.10
IUPAC Name[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate
SMILESCc1ccc(C(OC(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C27H17F3N2O6/c1-13-3-5-14(6-4-13)21(27(28,29)30)38-26(37)15-7-9-16(10-8-15)32-24(35)19-11-17-18(12-20(19)25(32)36)23(34)31(2)22(17)33/h3-12,21H,1-2H3
InChIKeyGNRDLUNMKZSUBJ-UHFFFAOYSA-N
XLogP3.21
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-Dioxo-2-{4-[(2-oxo-2-phenylethoxy)carbonyl]phenyl}isoindoline-5-carboxylic acid
CID 570285
methyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-ethanoisoindol-2-yl)benzoate
CID 2844319
2-[({2-[4-(ethoxycarbonyl)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl}carbonyl)amino]benzoic acid
CID 1230924
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
CID 4195639
2-(3,4-dimethylphenyl)-2-oxoethyl 4-(5-methyl-1,3-dioxooctahydro-2H-isoindol-2-yl)benzoate
CID 5110066
(2-Naphthalen-2-yl-2-oxoethyl) 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 17369632
4-[[3-Keto-2-(tetrahydrofurfuryl)isoindoline-4-carbonyl]amino]benzoic acid ethyl ester
CID 24789447
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 44402007
[2-Oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
CID 44402117
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 44402180
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 44402309
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 44402341

Frequently Asked Questions

What is the IUPAC name of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate?
The IUPAC name of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate (CID 20758216) is [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate.
What is the SMILES notation for [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate?
The canonical SMILES for [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate is Cc1ccc(C(OC(=O)c2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)C(F)(F)F)cc1.
What is the InChIKey of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate?
The InChIKey is GNRDLUNMKZSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3N2O6/c1-13-3-5-14(6-4-13)21(27(28,29)30)38-26(37)15-7-9-16(10-8-15)32-24(35)19-11-17-18(12-20(19)25(32)36)23(34)31(2)22(17)33/h3-12,21H,1-2H3.
What are the key properties of [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate?
[2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate has a molecular weight of 522.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,2-trifluoro-1-(4-methylphenyl)ethyl] 4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzoate is sourced from PubChem (CID 20758216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).