1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one

C16H13NO3 — CID 67067766

IUPAC1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one
SMILESCOc1nccc(C(=O)C#Cc2ccccc2)c1OC
InChIInChI=1S/C16H13NO3/c1-19-15-13(10-11-17-16(15)20-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3
InChIKeyBBRZINKNSLSKAG-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.33
Rot. Bonds3

About 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one

1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one (PubChem CID 67067766) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one
PubChem CID67067766
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one
SMILESCOc1nccc(C(=O)C#Cc2ccccc2)c1OC
InChIInChI=1S/C16H13NO3/c1-19-15-13(10-11-17-16(15)20-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3
InChIKeyBBRZINKNSLSKAG-UHFFFAOYSA-N
XLogP2.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067638
7-methoxy-6-(3-phenylprop-2-ynoyl)indazole-1-sulfonic acid
CID 67067779
1-methoxyisoquinoline-5-carboxylic acid
CID 82569725
1-(6-methoxy-3-pyridinyl)-3-phenylprop-2-yn-1-one
CID 67015597
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
1-(5-bromo-2,4-dimethoxyphenyl)-3-phenylprop-2-yn-1-one
CID 67067740
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-naphthalen-1-yl-3-phenylprop-2-yn-1-ol;1-naphthalen-1-yl-3-phenylprop-2-yn-1-one
CID 164951391
(3-methoxypyrazin-2-yl)-quinolin-4-ylmethanone
CID 105126876
1-(4-methoxynaphthalen-1-yl)-3-(4-methylsulfonylphenyl)prop-2-yn-1-one
CID 11523431
1-(2-chloro-3-pyridinyl)-3-(3-methoxyphenyl)prop-2-yn-1-one
CID 164673087
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 154710100

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one (CID 67067766) is 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one is COc1nccc(C(=O)C#Cc2ccccc2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one?
The InChIKey is BBRZINKNSLSKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-19-15-13(10-11-17-16(15)20-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3.
What are the key properties of 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one?
1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one has a molecular weight of 267.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-pyridinyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 67067766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).