(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one

C13H13FO2 — CID 132533075

IUPAC(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one
SMILESCC1CC/C(=C\c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C13H13FO2/c1-9-2-5-11(13(15)16-9)8-10-3-6-12(14)7-4-10/h3-4,6-9H,2,5H2,1H3/b11-8+
InChIKeyZCGIJGCLMAFZJP-DHZHZOJOSA-N
MW220.24 g/mol
LogP2.93
Rot. Bonds1

About (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one

(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one (PubChem CID 132533075) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one
PubChem CID132533075
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Name(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one
SMILESCC1CC/C(=C\c2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C13H13FO2/c1-9-2-5-11(13(15)16-9)8-10-3-6-12(14)7-4-10/h3-4,6-9H,2,5H2,1H3/b11-8+
InChIKeyZCGIJGCLMAFZJP-DHZHZOJOSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.93
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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Related Compounds

(2E,3R,6E)-2,6-bis[(4-fluorophenyl)methylidene]-3-methylcyclohexan-1-one
CID 98392647
(3E)-3-[(4-fluorophenyl)methylidene]oxolan-2-one
CID 101127578
2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenyloxolan-2-one
CID 10869267
2-cyclopentyl-5-[(4-fluorophenyl)methylidene]cyclopentan-1-one
CID 3636749
(2E,7E)-2,7-bis[(4-fluorophenyl)methylidene]cycloheptan-1-one
CID 6308455
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
4-chloro-2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 68642839
2-chloro-6-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 86097066
3-[(4-fluorophenyl)methylidene]piperidin-2-one
CID 57351446
3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-1-ium-4-one
CID 3564828
(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 110540652

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one?
The IUPAC name of (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one (CID 132533075) is (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one.
What is the SMILES notation for (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one?
The canonical SMILES for (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one is CC1CC/C(=C\c2ccc(F)cc2)C(=O)O1.
What is the InChIKey of (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one?
The InChIKey is ZCGIJGCLMAFZJP-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13FO2/c1-9-2-5-11(13(15)16-9)8-10-3-6-12(14)7-4-10/h3-4,6-9H,2,5H2,1H3/b11-8+.
What are the key properties of (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one?
(3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one has a molecular weight of 220.24 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluorophenyl)methylidene]-6-methyloxan-2-one is sourced from PubChem (CID 132533075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).