3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one

C19H21NO2 — CID 54337179

IUPAC3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one
SMILESO=C1NCCCCC1C(c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C19H21NO2/c21-16-10-6-9-15(13-16)18(14-7-2-1-3-8-14)17-11-4-5-12-20-19(17)22/h1-3,6-10,13,17-18,21H,4-5,11-12H2,(H,20,22)
InChIKeyTWHLILCXOHQJCJ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.44
Rot. Bonds3

About 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one

3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one (PubChem CID 54337179) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one.

Molecular Properties

Compound Name3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one
PubChem CID54337179
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one
SMILESO=C1NCCCCC1C(c1ccccc1)c1cccc(O)c1
InChIInChI=1S/C19H21NO2/c21-16-10-6-9-15(13-16)18(14-7-2-1-3-8-14)17-11-4-5-12-20-19(17)22/h1-3,6-10,13,17-18,21H,4-5,11-12H2,(H,20,22)
InChIKeyTWHLILCXOHQJCJ-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one?
The IUPAC name of 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one (CID 54337179) is 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one.
What is the SMILES notation for 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one?
The canonical SMILES for 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one is O=C1NCCCCC1C(c1ccccc1)c1cccc(O)c1.
What is the InChIKey of 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one?
The InChIKey is TWHLILCXOHQJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-16-10-6-9-15(13-16)18(14-7-2-1-3-8-14)17-11-4-5-12-20-19(17)22/h1-3,6-10,13,17-18,21H,4-5,11-12H2,(H,20,22).
What are the key properties of 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one?
3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one has a molecular weight of 295.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxyphenyl)-phenylmethyl]azepan-2-one is sourced from PubChem (CID 54337179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).