2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile

C28H31ClN2O3 — CID 160825593

IUPAC2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile
SMILESCC1(C)C(CC(=O)c2ccc(N3CC(CC=O)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C28H31ClN2O3/c1-27(2)25(28(3,4)26(27)34-22-10-7-20(15-30)23(29)13-22)14-24(33)19-5-8-21(9-6-19)31-16-18(17-31)11-12-32/h5-10,12-13,18,25-26H,11,14,16-17H2,1-4H3
InChIKeyVCWJWURVFMSEJQ-UHFFFAOYSA-N
MW479.02 g/mol
LogP5.94
Rot. Bonds8

About 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile

2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile (PubChem CID 160825593) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile
PubChem CID160825593
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile
SMILESCC1(C)C(CC(=O)c2ccc(N3CC(CC=O)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C28H31ClN2O3/c1-27(2)25(28(3,4)26(27)34-22-10-7-20(15-30)23(29)13-22)14-24(33)19-5-8-21(9-6-19)31-16-18(17-31)11-12-32/h5-10,12-13,18,25-26H,11,14,16-17H2,1-4H3
InChIKeyVCWJWURVFMSEJQ-UHFFFAOYSA-N
XLogP5.94
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.02
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[2-[4-(2-oxoethyl)piperidin-1-yl]pyrimidin-5-yl]ethyl]cyclobutyl]oxybenzene-1,2-dicarbonitrile
CID 160623021
2-chloro-4-[3-[2-[4-[6-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 157321397
2-chloro-4-[3-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]azetidin-3-yl]methyl]piperidin-1-yl]phenyl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
CID 158133458
5-[4-[[1-[4-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]acetyl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 158884653
2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-[4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]phenyl]ethanone
CID 158779245
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
4-[3-[2-[2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidin-5-yl]-2-oxoethyl]-2,2,4,4-tetramethylcyclobutyl]oxybenzene-1,2-dicarbonitrile
CID 160623022
4-[4-(azetidin-3-yl)piperazin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzamide
CID 134414207
2-chloro-4-(3-iodo-2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 163531856
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[(3S)-3-(piperidin-4-ylmethoxy)pyrrolidin-1-yl]benzamide
CID 134414376
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 166847211
4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-chlorobenzonitrile;2-chloro-4-[2,2,4,4-tetramethyl-3-[2-[4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]phenyl]-2-oxoethyl]cyclobutyl]oxybenzonitrile;methane;4-[3-[2-(oxan-2-yloxy)ethoxy]propyl]benzoic acid
CID 165099823

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile (CID 160825593) is 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile is CC1(C)C(CC(=O)c2ccc(N3CC(CC=O)C3)cc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile?
The InChIKey is VCWJWURVFMSEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-27(2)25(28(3,4)26(27)34-22-10-7-20(15-30)23(29)13-22)14-24(33)19-5-8-21(9-6-19)31-16-18(17-31)11-12-32/h5-10,12-13,18,25-26H,11,14,16-17H2,1-4H3.
What are the key properties of 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile?
2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile has a molecular weight of 479.02 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2,2,4,4-tetramethyl-3-[2-oxo-2-[4-[3-(2-oxoethyl)azetidin-1-yl]phenyl]ethyl]cyclobutyl]oxybenzonitrile is sourced from PubChem (CID 160825593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).