1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one

C21H19FO3 — CID 4192280

IUPAC1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C=CC(=O)c2oc3ccc(F)cc3c2C)cc1
InChIInChI=1S/C21H19FO3/c1-3-12-24-17-8-4-15(5-9-17)6-10-19(23)21-14(2)18-13-16(22)7-11-20(18)25-21/h4-11,13H,3,12H2,1-2H3
InChIKeyMUHZOQIVXHILNW-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.57
Rot. Bonds6

About 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one

1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 4192280) has the molecular formula C21H19FO3 and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
PubChem CID4192280
Molecular FormulaC21H19FO3
Molecular Weight338.38 g/mol
Exact Mass338.13
IUPAC Name1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(C=CC(=O)c2oc3ccc(F)cc3c2C)cc1
InChIInChI=1S/C21H19FO3/c1-3-12-24-17-8-4-15(5-9-17)6-10-19(23)21-14(2)18-13-16(22)7-11-20(18)25-21/h4-11,13H,3,12H2,1-2H3
InChIKeyMUHZOQIVXHILNW-UHFFFAOYSA-N
XLogP5.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-methyl-N-(5-propoxy-3-pyridinyl)-1-benzofuran-2-carboxamide
CID 154874486
5-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8935487
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 107891205
N-ethoxy-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 18169026
ethyl 2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 47257353
3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 67027032
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
CID 105093299
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one (CID 4192280) is 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C=CC(=O)c2oc3ccc(F)cc3c2C)cc1.
What is the InChIKey of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is MUHZOQIVXHILNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO3/c1-3-12-24-17-8-4-15(5-9-17)6-10-19(23)21-14(2)18-13-16(22)7-11-20(18)25-21/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one?
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 338.38 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-3-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4192280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).