(2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C17H12F2O — CID 47241323

IUPAC(2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(F)ccc2F)CCc2ccccc21
InChIInChI=1S/C17H12F2O/c18-14-7-8-16(19)13(10-14)9-12-6-5-11-3-1-2-4-15(11)17(12)20/h1-4,7-10H,5-6H2/b12-9+
InChIKeyUHXATBCQORARGQ-FMIVXFBMSA-N
MW270.28 g/mol
LogP4.18
Rot. Bonds1

About (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 47241323) has the molecular formula C17H12F2O and a molecular weight of 270.28 g/mol. Its IUPAC name is (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID47241323
Molecular FormulaC17H12F2O
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(F)ccc2F)CCc2ccccc21
InChIInChI=1S/C17H12F2O/c18-14-7-8-16(19)13(10-14)9-12-6-5-11-3-1-2-4-15(11)17(12)20/h1-4,7-10H,5-6H2/b12-9+
InChIKeyUHXATBCQORARGQ-FMIVXFBMSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 47241323) is (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cc(F)ccc2F)CCc2ccccc21.
What is the InChIKey of (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is UHXATBCQORARGQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H12F2O/c18-14-7-8-16(19)13(10-14)9-12-6-5-11-3-1-2-4-15(11)17(12)20/h1-4,7-10H,5-6H2/b12-9+.
What are the key properties of (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 270.28 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 47241323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).