3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one

C20H20O3 — CID 154710100

IUPAC3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
SMILESCCCCOc1ccc(C#CC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C20H20O3/c1-3-4-15-23-17-12-9-16(10-13-17)11-14-19(21)18-7-5-6-8-20(18)22-2/h5-10,12-13H,3-4,15H2,1-2H3
InChIKeyKEQATVCLXYMWQF-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.11
Rot. Bonds6

About 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one

3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one (PubChem CID 154710100) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
PubChem CID154710100
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one
SMILESCCCCOc1ccc(C#CC(=O)c2ccccc2OC)cc1
InChIInChI=1S/C20H20O3/c1-3-4-15-23-17-12-9-16(10-13-17)11-14-19(21)18-7-5-6-8-20(18)22-2/h5-10,12-13H,3-4,15H2,1-2H3
InChIKeyKEQATVCLXYMWQF-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 175236811
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
acetic acid;butoxybenzene
CID 162338086
butyl 2-(2-methoxyphenoxy)acetate
CID 54941635

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one?
The IUPAC name of 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one (CID 154710100) is 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one is CCCCOc1ccc(C#CC(=O)c2ccccc2OC)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one?
The InChIKey is KEQATVCLXYMWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-4-15-23-17-12-9-16(10-13-17)11-14-19(21)18-7-5-6-8-20(18)22-2/h5-10,12-13H,3-4,15H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one?
3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one has a molecular weight of 308.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-(2-methoxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 154710100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).