2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one

C17H12F2O2 — CID 72689051

IUPAC2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2cccc(F)c2F)CCc2cc(O)ccc21
InChIInChI=1S/C17H12F2O2/c18-15-3-1-2-11(16(15)19)8-12-5-4-10-9-13(20)6-7-14(10)17(12)21/h1-3,6-9,20H,4-5H2
InChIKeyPWLSQYGCQKPAEO-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.88
Rot. Bonds1

About 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one

2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one (PubChem CID 72689051) has the molecular formula C17H12F2O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
PubChem CID72689051
Molecular FormulaC17H12F2O2
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2cccc(F)c2F)CCc2cc(O)ccc21
InChIInChI=1S/C17H12F2O2/c18-15-3-1-2-11(16(15)19)8-12-5-4-10-9-13(20)6-7-14(10)17(12)21/h1-3,6-9,20H,4-5H2
InChIKeyPWLSQYGCQKPAEO-UHFFFAOYSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one (CID 72689051) is 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2cccc(F)c2F)CCc2cc(O)ccc21.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
The InChIKey is PWLSQYGCQKPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O2/c18-15-3-1-2-11(16(15)19)8-12-5-4-10-9-13(20)6-7-14(10)17(12)21/h1-3,6-9,20H,4-5H2.
What are the key properties of 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one?
2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one has a molecular weight of 286.28 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylidene]-6-hydroxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 72689051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).