ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate

C14H17FO3 — CID 23726231

IUPACethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate
SMILESC/C=C(/CC(O)c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C14H17FO3/c1-3-10(14(17)18-4-2)9-13(16)11-5-7-12(15)8-6-11/h3,5-8,13,16H,4,9H2,1-2H3/b10-3-
InChIKeyHZRWEFZCSAHANA-KMKOMSMNSA-N
MW252.28 g/mol
LogP2.76
Rot. Bonds5

About ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate

ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate (PubChem CID 23726231) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate
PubChem CID23726231
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Nameethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate
SMILESC/C=C(/CC(O)c1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C14H17FO3/c1-3-10(14(17)18-4-2)9-13(16)11-5-7-12(15)8-6-11/h3,5-8,13,16H,4,9H2,1-2H3/b10-3-
InChIKeyHZRWEFZCSAHANA-KMKOMSMNSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.76
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 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
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(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
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ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
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ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
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diethyl 2-[(R)-cyano-(4-fluorophenyl)methyl]propanedioate
CID 134942824
triethyl pent-3-ene-1,1,3-tricarboxylate
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methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate (CID 23726231) is ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate is C/C=C(/CC(O)c1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate?
The InChIKey is HZRWEFZCSAHANA-KMKOMSMNSA-N. The full InChI is InChI=1S/C14H17FO3/c1-3-10(14(17)18-4-2)9-13(16)11-5-7-12(15)8-6-11/h3,5-8,13,16H,4,9H2,1-2H3/b10-3-.
What are the key properties of ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate?
ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate has a molecular weight of 252.28 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate is sourced from PubChem (CID 23726231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).