ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate

C14H15FO3 — CID 102481416

IUPACethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=CC(O)c1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c1-3-18-14(17)10(2)4-9-13(16)11-5-7-12(15)8-6-11/h5-9,13,16H,3H2,1-2H3
InChIKeyBSUWXIWIISJFLG-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.52
Rot. Bonds4

About ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate

ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate (PubChem CID 102481416) has the molecular formula C14H15FO3 and a molecular weight of 250.27 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate
PubChem CID102481416
Molecular FormulaC14H15FO3
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Nameethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate
SMILESCCOC(=O)C(C)=C=CC(O)c1ccc(F)cc1
InChIInChI=1S/C14H15FO3/c1-3-18-14(17)10(2)4-9-13(16)11-5-7-12(15)8-6-11/h5-9,13,16H,3H2,1-2H3
InChIKeyBSUWXIWIISJFLG-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-fluorophenyl)-2-methylbuta-2,3-dienoate
CID 11481404
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate
CID 23726231
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
(1R)-1-(4-fluorophenyl)buta-2,3-dien-1-ol
CID 130831291
diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
ethyl (5S)-5-hydroxy-2,4-dimethyl-5-(4-methylphenyl)penta-2,3-dienoate
CID 132547329
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate
CID 102487735
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate (CID 102481416) is ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate is CCOC(=O)C(C)=C=CC(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate?
The InChIKey is BSUWXIWIISJFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3/c1-3-18-14(17)10(2)4-9-13(16)11-5-7-12(15)8-6-11/h5-9,13,16H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate?
ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate has a molecular weight of 250.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate is sourced from PubChem (CID 102481416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).