1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one

C17H16ClNO2 — CID 82899383

IUPAC1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
SMILESCc1ccc(OCCn2ccccc2=O)c(C#CCCl)c1
InChIInChI=1S/C17H16ClNO2/c1-14-7-8-16(15(13-14)5-4-9-18)21-12-11-19-10-3-2-6-17(19)20/h2-3,6-8,10,13H,9,11-12H2,1H3
InChIKeyZUOFKWXCPWZKMH-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.83
Rot. Bonds4

About 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one

1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one (PubChem CID 82899383) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
PubChem CID82899383
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
SMILESCc1ccc(OCCn2ccccc2=O)c(C#CCCl)c1
InChIInChI=1S/C17H16ClNO2/c1-14-7-8-16(15(13-14)5-4-9-18)21-12-11-19-10-3-2-6-17(19)20/h2-3,6-8,10,13H,9,11-12H2,1H3
InChIKeyZUOFKWXCPWZKMH-UHFFFAOYSA-N
XLogP2.83
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-hydroxyprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one
CID 82899375
1-[2-(2-bromo-4-methylphenoxy)ethyl]pyridin-2-one
CID 82840444
2-(3-chloroprop-1-ynyl)-4-methyl-1-(2-phenylethoxy)benzene
CID 60801493
1-[2-[4-methyl-2-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one
CID 82897921
1-[2-[2-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyridin-2-one
CID 82899377
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(3-chloroprop-1-ynyl)-1-(3,3-dimethylbutoxy)-4-methylbenzene
CID 63418642
1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
CID 82899391
1-[2-[5-methyl-2-[1-(methylamino)ethyl]phenoxy]ethyl]pyridin-2-one
CID 82898565
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
2-(3-chloroprop-1-ynyl)-1-(cyclopropylmethoxy)-4-methylbenzene
CID 60802185
2-(3-chloroprop-1-ynyl)-1-[(2,5-dimethylphenyl)methoxy]-4-methylbenzene
CID 63418732

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one (CID 82899383) is 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one is Cc1ccc(OCCn2ccccc2=O)c(C#CCCl)c1.
What is the InChIKey of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one?
The InChIKey is ZUOFKWXCPWZKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-14-7-8-16(15(13-14)5-4-9-18)21-12-11-19-10-3-2-6-17(19)20/h2-3,6-8,10,13H,9,11-12H2,1H3.
What are the key properties of 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one?
1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one has a molecular weight of 301.77 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]ethyl]pyridin-2-one is sourced from PubChem (CID 82899383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).