3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one

C16H13FO3 — CID 102110875

IUPAC3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one
SMILESCOc1ccc(CC2(F)C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H13FO3/c1-19-12-8-6-11(7-9-12)10-16(17)13-4-2-3-5-14(13)20-15(16)18/h2-9H,10H2,1H3
InChIKeyHPXJYJMKZUVMDB-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.02
Rot. Bonds3

About 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one

3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one (PubChem CID 102110875) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one.

Molecular Properties

Compound Name3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one
PubChem CID102110875
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one
SMILESCOc1ccc(CC2(F)C(=O)Oc3ccccc32)cc1
InChIInChI=1S/C16H13FO3/c1-19-12-8-6-11(7-9-12)10-16(17)13-4-2-3-5-14(13)20-15(16)18/h2-9H,10H2,1H3
InChIKeyHPXJYJMKZUVMDB-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one?
The IUPAC name of 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one (CID 102110875) is 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one.
What is the SMILES notation for 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one?
The canonical SMILES for 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one is COc1ccc(CC2(F)C(=O)Oc3ccccc32)cc1.
What is the InChIKey of 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one?
The InChIKey is HPXJYJMKZUVMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c1-19-12-8-6-11(7-9-12)10-16(17)13-4-2-3-5-14(13)20-15(16)18/h2-9H,10H2,1H3.
What are the key properties of 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one?
3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one has a molecular weight of 272.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[(4-methoxyphenyl)methyl]-1-benzofuran-2-one is sourced from PubChem (CID 102110875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).