3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one

C16H16ClNO3 — CID 71389357

IUPAC3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one
SMILESCC(C)(CC(=O)c1ccc[nH]c1=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-16(2,21-12-7-5-11(17)6-8-12)10-14(19)13-4-3-9-18-15(13)20/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyBLZYWXGZFYZMPZ-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.46
Rot. Bonds5

About 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one

3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one (PubChem CID 71389357) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one
PubChem CID71389357
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one
SMILESCC(C)(CC(=O)c1ccc[nH]c1=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-16(2,21-12-7-5-11(17)6-8-12)10-14(19)13-4-3-9-18-15(13)20/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyBLZYWXGZFYZMPZ-UHFFFAOYSA-N
XLogP3.46
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 47067363
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 25443183
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7762712
N-(2-hydroxy-2-methylpropyl)-2-oxo-1H-pyridine-3-carboxamide
CID 65110004
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
2-(4-methoxyphenoxy)ethyl 2-oxo-1H-pyridine-3-carboxylate
CID 3658733
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
CID 131878857
CID 131878857
3-(2,2,2-trifluoroacetyl)-1H-pyridin-2-one
CID 85271929
[2-(4-tert-butylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2350817
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
CID 103023430

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one?
The IUPAC name of 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one (CID 71389357) is 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one is CC(C)(CC(=O)c1ccc[nH]c1=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one?
The InChIKey is BLZYWXGZFYZMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-16(2,21-12-7-5-11(17)6-8-12)10-14(19)13-4-3-9-18-15(13)20/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one?
3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one has a molecular weight of 305.76 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)-3-methylbutanoyl]-1H-pyridin-2-one is sourced from PubChem (CID 71389357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).