2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C26H28ClFN2O2 — CID 169022594

IUPAC2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESCC(C)c1ccc2c(c1F)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C26H28ClFN2O2/c1-14(2)17-9-10-18-19(21(17)28)13-30(22(18)31)23-25(3,4)24(26(23,5)6)32-16-8-7-15(12-29)20(27)11-16/h7-11,14,23-24H,13H2,1-6H3
InChIKeyFARHUDLLYFOXED-UHFFFAOYSA-N
MW454.97 g/mol
LogP6.31
Rot. Bonds4

About 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 169022594) has the molecular formula C26H28ClFN2O2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
PubChem CID169022594
Molecular FormulaC26H28ClFN2O2
Molecular Weight454.97 g/mol
Exact Mass454.18
IUPAC Name2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
SMILESCC(C)c1ccc2c(c1F)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O
InChIInChI=1S/C26H28ClFN2O2/c1-14(2)17-9-10-18-19(21(17)28)13-30(22(18)31)23-25(3,4)24(26(23,5)6)32-16-8-7-15(12-29)20(27)11-16/h7-11,14,23-24H,13H2,1-6H3
InChIKeyFARHUDLLYFOXED-UHFFFAOYSA-N
XLogP6.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.97
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[2,2,4,4-tetramethyl-3-(5-oxo-2-prop-1-ynyl-7H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
CID 155218643
2-chloro-4-[2,2,4,4-tetramethyl-3-(7-oxo-3-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-6-yl)cyclobutyl]oxybenzonitrile
CID 162438658
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[2-(3-methylcyclobutyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155218973
2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylazetidin-3-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155219455
4-[3-[2-[2-[1-(azetidin-3-ylmethyl)piperidin-4-yl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 155219349
2-chloro-4-[2,2,4,4-tetramethyl-3-[5-oxo-2-[2-(1-piperidin-4-ylpiperidin-4-yl)ethynyl]-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 155219107
3-[3-[3-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]azetidin-1-yl]-N-[(2S)-3,3-dimethyl-1-oxobutan-2-yl]propanamide
CID 166981255
2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 163531856
4-[3-[2-[2-[4-[(Z)-azepan-4-ylidenemethyl]cyclohexyl]ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-chlorobenzonitrile
CID 166981464
2-chloro-4-[3-[6-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 162438625
2-methyl-4-[2,2,4,4-tetramethyl-3-[2-[2-(4-methylcyclohexyl)ethynyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclobutyl]oxybenzonitrile
CID 166981002
5-bromo-2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3H-isoindol-1-one
CID 167417384

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 169022594) is 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC(C)c1ccc2c(c1F)CN(C1C(C)(C)C(Oc3ccc(C#N)c(Cl)c3)C1(C)C)C2=O.
What is the InChIKey of 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
The InChIKey is FARHUDLLYFOXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN2O2/c1-14(2)17-9-10-18-19(21(17)28)13-30(22(18)31)23-25(3,4)24(26(23,5)6)32-16-8-7-15(12-29)20(27)11-16/h7-11,14,23-24H,13H2,1-6H3.
What are the key properties of 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?
2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 454.97 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(7-fluoro-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 169022594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).