4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile

C25H23ClN2O2 — CID 155218723

IUPAC4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile
SMILESCC#CCc1ccc2c(c1)C(=O)N(C1CCC(Oc3ccc(C#N)c(Cl)c3)CC1)C2
InChIInChI=1S/C25H23ClN2O2/c1-2-3-4-17-5-6-19-16-28(25(29)23(19)13-17)20-8-11-21(12-9-20)30-22-10-7-18(15-27)24(26)14-22/h5-7,10,13-14,20-21H,4,8-9,11-12,16H2,1H3
InChIKeyGWMFDOSNNNWXFB-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.12
Rot. Bonds4

About 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile

4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile (PubChem CID 155218723) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile
PubChem CID155218723
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile
SMILESCC#CCc1ccc2c(c1)C(=O)N(C1CCC(Oc3ccc(C#N)c(Cl)c3)CC1)C2
InChIInChI=1S/C25H23ClN2O2/c1-2-3-4-17-5-6-19-16-28(25(29)23(19)13-17)20-8-11-21(12-9-20)30-22-10-7-18(15-27)24(26)14-22/h5-7,10,13-14,20-21H,4,8-9,11-12,16H2,1H3
InChIKeyGWMFDOSNNNWXFB-UHFFFAOYSA-N
XLogP5.12
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile with MolForge

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Related Compounds

2-cyclopropyl-6-piperidin-4-yloxy-3H-isoindol-1-one
CID 129278486
tert-butyl 4-[[6-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]amino]piperidine-1-carboxylate
CID 155218974
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
2-chloro-4-[[5-(5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]benzonitrile
CID 155218670
2-chloro-4-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
CID 177076937
(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
CID 162438921
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579
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-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile
CID 134413704
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-(2-hydroxyethyl)benzamide
CID 169195596
2-[4-(3-bromo-4-isocyanophenoxy)cyclohexyl]-3H-isoindol-1-one
CID 167418020

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile?
The IUPAC name of 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile (CID 155218723) is 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile.
What is the SMILES notation for 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile?
The canonical SMILES for 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile is CC#CCc1ccc2c(c1)C(=O)N(C1CCC(Oc3ccc(C#N)c(Cl)c3)CC1)C2.
What is the InChIKey of 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile?
The InChIKey is GWMFDOSNNNWXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-2-3-4-17-5-6-19-16-28(25(29)23(19)13-17)20-8-11-21(12-9-20)30-22-10-7-18(15-27)24(26)14-22/h5-7,10,13-14,20-21H,4,8-9,11-12,16H2,1H3.
What are the key properties of 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile?
4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile has a molecular weight of 418.92 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-but-2-ynyl-3-oxo-1H-isoindol-2-yl)cyclohexyl]oxy-2-chlorobenzonitrile is sourced from PubChem (CID 155218723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).