methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate

C13H13FO3 — CID 15924232

IUPACmethyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
SMILESCCC(=O)/C(=C\c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C13H13FO3/c1-3-12(15)11(13(16)17-2)8-9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3/b11-8+
InChIKeyDDUIHLYGHSLDQQ-DHZHZOJOSA-N
MW236.24 g/mol
LogP2.36
Rot. Bonds4

About methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate

methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate (PubChem CID 15924232) has the molecular formula C13H13FO3 and a molecular weight of 236.24 g/mol. Its IUPAC name is methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
PubChem CID15924232
Molecular FormulaC13H13FO3
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Namemethyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate
SMILESCCC(=O)/C(=C\c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C13H13FO3/c1-3-12(15)11(13(16)17-2)8-9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3/b11-8+
InChIKeyDDUIHLYGHSLDQQ-DHZHZOJOSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzylidene-3-oxopentanoate
CID 71420847
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
methyl (2Z)-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]pentanoate
CID 101336963
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 4-[(4-fluorophenyl)methylidene]non-2-enoate
CID 175798965
methyl (Z)-3-(4-fluorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71449321
methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
(2E)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanoic acid
CID 21245106
ethyl 2-bromo-3-(4-fluorophenyl)prop-2-enoate
CID 73413130
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate?
The IUPAC name of methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate (CID 15924232) is methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate.
What is the SMILES notation for methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate?
The canonical SMILES for methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate is CCC(=O)/C(=C\c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate?
The InChIKey is DDUIHLYGHSLDQQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H13FO3/c1-3-12(15)11(13(16)17-2)8-9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3/b11-8+.
What are the key properties of methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate?
methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate has a molecular weight of 236.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4-fluorophenyl)methylidene]-3-oxopentanoate is sourced from PubChem (CID 15924232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).