(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

C18H14BrFO2 — CID 6219066

IUPAC(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1cc(Br)ccc1F)C2=O
InChIInChI=1S/C18H14BrFO2/c1-22-15-5-6-16-11(10-15)2-3-12(18(16)21)8-13-9-14(19)4-7-17(13)20/h4-10H,2-3H2,1H3/b12-8-
InChIKeyNWKXMWRIUVBCOI-WQLSENKSSA-N
MW361.21 g/mol
LogP4.81
Rot. Bonds2

About (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (PubChem CID 6219066) has the molecular formula C18H14BrFO2 and a molecular weight of 361.21 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
PubChem CID6219066
Molecular FormulaC18H14BrFO2
Molecular Weight361.21 g/mol
Exact Mass360.02
IUPAC Name(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
SMILESCOc1ccc2c(c1)CC/C(=C/c1cc(Br)ccc1F)C2=O
InChIInChI=1S/C18H14BrFO2/c1-22-15-5-6-16-11(10-15)2-3-12(18(16)21)8-13-9-14(19)4-7-17(13)20/h4-10H,2-3H2,1H3/b12-8-
InChIKeyNWKXMWRIUVBCOI-WQLSENKSSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.81
H-Bond Donors ≤ 50
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 (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one (CID 6219066) is (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is COc1ccc2c(c1)CC/C(=C/c1cc(Br)ccc1F)C2=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is NWKXMWRIUVBCOI-WQLSENKSSA-N. The full InChI is InChI=1S/C18H14BrFO2/c1-22-15-5-6-16-11(10-15)2-3-12(18(16)21)8-13-9-14(19)4-7-17(13)20/h4-10H,2-3H2,1H3/b12-8-.
What are the key properties of (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one?
(2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 361.21 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-fluorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 6219066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).