1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one

C28H27NO4 — CID 167420576

IUPAC1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCC2COc3ccccc3O2)cc(=O)n1C(C)c1cccc(C#CC2CC2)c1
InChIInChI=1S/C28H27NO4/c1-19-14-24(31-17-25-18-32-26-8-3-4-9-27(26)33-25)16-28(30)29(19)20(2)23-7-5-6-22(15-23)13-12-21-10-11-21/h3-9,14-16,20-21,25H,10-11,17-18H2,1-2H3
InChIKeySFQSKQZEBSWPPA-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.75
Rot. Bonds5

About 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one

1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one (PubChem CID 167420576) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one
PubChem CID167420576
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCC2COc3ccccc3O2)cc(=O)n1C(C)c1cccc(C#CC2CC2)c1
InChIInChI=1S/C28H27NO4/c1-19-14-24(31-17-25-18-32-26-8-3-4-9-27(26)33-25)16-28(30)29(19)20(2)23-7-5-6-22(15-23)13-12-21-10-11-21/h3-9,14-16,20-21,25H,10-11,17-18H2,1-2H3
InChIKeySFQSKQZEBSWPPA-UHFFFAOYSA-N
XLogP4.75
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856225
3-[(3-methylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxine
CID 46849851
1-[[1-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
CID 175990353
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)phenyl]methanol
CID 10760615
1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175775
2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
CID 170763318
N-[[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 42562016
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)pyridine-3-carboxylic acid
CID 63850335
3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
CID 175212993

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one?
The IUPAC name of 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one (CID 167420576) is 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one.
What is the SMILES notation for 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one?
The canonical SMILES for 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one is Cc1cc(OCC2COc3ccccc3O2)cc(=O)n1C(C)c1cccc(C#CC2CC2)c1.
What is the InChIKey of 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one?
The InChIKey is SFQSKQZEBSWPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-19-14-24(31-17-25-18-32-26-8-3-4-9-27(26)33-25)16-28(30)29(19)20(2)23-7-5-6-22(15-23)13-12-21-10-11-21/h3-9,14-16,20-21,25H,10-11,17-18H2,1-2H3.
What are the key properties of 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one?
1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one has a molecular weight of 441.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one is sourced from PubChem (CID 167420576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).