3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one

C17H18BrNO2 — CID 153451812

IUPAC3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC)cc1
InChIInChI=1S/C17H18BrNO2/c1-3-5-12-21-14-8-6-13(7-9-14)16-11-10-15(18)17(20)19(16)4-2/h6-9,11,15H,4,10,12H2,1-2H3
InChIKeyNHQPZDPHFKANFH-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.45
Rot. Bonds4

About 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one

3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one (PubChem CID 153451812) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one.

Molecular Properties

Compound Name3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one
PubChem CID153451812
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one
SMILESCC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC)cc1
InChIInChI=1S/C17H18BrNO2/c1-3-5-12-21-14-8-6-13(7-9-14)16-11-10-15(18)17(20)19(16)4-2/h6-9,11,15H,4,10,12H2,1-2H3
InChIKeyNHQPZDPHFKANFH-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one?
The IUPAC name of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one (CID 153451812) is 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one.
What is the SMILES notation for 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one?
The canonical SMILES for 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one is CC#CCOc1ccc(C2=CCC(Br)C(=O)N2CC)cc1.
What is the InChIKey of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one?
The InChIKey is NHQPZDPHFKANFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-5-12-21-14-8-6-13(7-9-14)16-11-10-15(18)17(20)19(16)4-2/h6-9,11,15H,4,10,12H2,1-2H3.
What are the key properties of 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one?
3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one has a molecular weight of 348.24 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-but-2-ynoxyphenyl)-1-ethyl-3,4-dihydropyridin-2-one is sourced from PubChem (CID 153451812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).