2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile

C19H26ClNO2 — CID 178069455

IUPAC2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile
SMILESCC(C(=O)C(Cl)C#N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H26ClNO2/c1-11(16(22)15(20)10-21)12-8-13(18(2,3)4)17(23)14(9-12)19(5,6)7/h8-9,11,15,23H,1-7H3
InChIKeyHVIRMFSOGRYKRX-UHFFFAOYSA-N
MW335.88 g/mol
LogP4.79
Rot. Bonds3

About 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile

2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile (PubChem CID 178069455) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile
PubChem CID178069455
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Name2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile
SMILESCC(C(=O)C(Cl)C#N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H26ClNO2/c1-11(16(22)15(20)10-21)12-8-13(18(2,3)4)17(23)14(9-12)19(5,6)7/h8-9,11,15,23H,1-7H3
InChIKeyHVIRMFSOGRYKRX-UHFFFAOYSA-N
XLogP4.79
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(3,5-ditert-butyl-4-hydroxyphenyl)-4-ethylheptane-3,5-dione
CID 175451687
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
3,5-ditert-butyl-N'-[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]-4-hydroxybenzohydrazide
CID 57081345
4-(2-amino-1-hydroxypropyl)-2,6-ditert-butylphenol
CID 43209074
N-[(1S)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]acetamide
CID 2313610
2-(3,5-ditert-butyl-4-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 22104667
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175593103
[3,3,3-tris[2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-dimethylpropyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 171477753
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile?
The IUPAC name of 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile (CID 178069455) is 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile?
The canonical SMILES for 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile is CC(C(=O)C(Cl)C#N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile?
The InChIKey is HVIRMFSOGRYKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2/c1-11(16(22)15(20)10-21)12-8-13(18(2,3)4)17(23)14(9-12)19(5,6)7/h8-9,11,15,23H,1-7H3.
What are the key properties of 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile?
2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile has a molecular weight of 335.88 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxopentanenitrile is sourced from PubChem (CID 178069455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).