ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

C14H17FO2 — CID 125467960

IUPACethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
SMILESC=CC[C@@H](Cc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C14H17FO2/c1-3-5-12(14(16)17-4-2)10-11-6-8-13(15)9-7-11/h3,6-9,12H,1,4-5,10H2,2H3/t12-/m0/s1
InChIKeyMYOLHOGCBFDMHT-LBPRGKRZSA-N
MW236.29 g/mol
LogP3.12
Rot. Bonds6

About ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate

ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate (PubChem CID 125467960) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
PubChem CID125467960
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Nameethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
SMILESC=CC[C@@H](Cc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C14H17FO2/c1-3-5-12(14(16)17-4-2)10-11-6-8-13(15)9-7-11/h3,6-9,12H,1,4-5,10H2,2H3/t12-/m0/s1
InChIKeyMYOLHOGCBFDMHT-LBPRGKRZSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?
The IUPAC name of ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate (CID 125467960) is ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate is C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?
The InChIKey is MYOLHOGCBFDMHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17FO2/c1-3-5-12(14(16)17-4-2)10-11-6-8-13(15)9-7-11/h3,6-9,12H,1,4-5,10H2,2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate?
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate has a molecular weight of 236.29 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate is sourced from PubChem (CID 125467960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).