3-butoxy-3-phenyl-2-benzofuran-1-one

C18H18O3 — CID 610685

IUPAC3-butoxy-3-phenyl-2-benzofuran-1-one
SMILESCCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C18H18O3/c1-2-3-13-20-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(19)21-18/h4-12H,2-3,13H2,1H3
InChIKeyWLPFDUIJZSEKAF-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.87
Rot. Bonds5

About 3-butoxy-3-phenyl-2-benzofuran-1-one

3-butoxy-3-phenyl-2-benzofuran-1-one (PubChem CID 610685) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-butoxy-3-phenyl-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butoxy-3-phenyl-2-benzofuran-1-one
PubChem CID610685
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-butoxy-3-phenyl-2-benzofuran-1-one
SMILESCCCCOC1(c2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C18H18O3/c1-2-3-13-20-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(19)21-18/h4-12H,2-3,13H2,1H3
InChIKeyWLPFDUIJZSEKAF-UHFFFAOYSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl Phthalate
CID 3026
Butylphthalide
CID 61361
Diisobutyl phthalate
CID 6782
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Dipropyl phthalate
CID 8559
Diisononyl phthalate
CID 590836
Dihexyl phthalate
CID 6786

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-phenyl-2-benzofuran-1-one?
The IUPAC name of 3-butoxy-3-phenyl-2-benzofuran-1-one (CID 610685) is 3-butoxy-3-phenyl-2-benzofuran-1-one.
What is the SMILES notation for 3-butoxy-3-phenyl-2-benzofuran-1-one?
The canonical SMILES for 3-butoxy-3-phenyl-2-benzofuran-1-one is CCCCOC1(c2ccccc2)OC(=O)c2ccccc21.
What is the InChIKey of 3-butoxy-3-phenyl-2-benzofuran-1-one?
The InChIKey is WLPFDUIJZSEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-2-3-13-20-18(14-9-5-4-6-10-14)16-12-8-7-11-15(16)17(19)21-18/h4-12H,2-3,13H2,1H3.
What are the key properties of 3-butoxy-3-phenyl-2-benzofuran-1-one?
3-butoxy-3-phenyl-2-benzofuran-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-phenyl-2-benzofuran-1-one is sourced from PubChem (CID 610685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).