phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

C17H16O2 — CID 3073218

IUPACphenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C17H16O2/c18-17(13-6-2-1-3-7-13)15-9-10-16-14(12-15)8-4-5-11-19-16/h1-3,6-7,9-10,12H,4-5,8,11H2
InChIKeyGNGOMLKPCPHGBD-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.63
Rot. Bonds2

About phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (PubChem CID 3073218) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.

Molecular Properties

Compound Namephenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
PubChem CID3073218
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Namephenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1ccccc1)c1ccc2c(c1)CCCCO2
InChIInChI=1S/C17H16O2/c18-17(13-6-2-1-3-7-13)15-9-10-16-14(12-15)8-4-5-11-19-16/h1-3,6-7,9-10,12H,4-5,8,11H2
InChIKeyGNGOMLKPCPHGBD-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The IUPAC name of phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (CID 3073218) is phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.
What is the SMILES notation for phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The canonical SMILES for phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is O=C(c1ccccc1)c1ccc2c(c1)CCCCO2.
What is the InChIKey of phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The InChIKey is GNGOMLKPCPHGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c18-17(13-6-2-1-3-7-13)15-9-10-16-14(12-15)8-4-5-11-19-16/h1-3,6-7,9-10,12H,4-5,8,11H2.
What are the key properties of phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone has a molecular weight of 252.31 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is sourced from PubChem (CID 3073218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).