ethyl 5-(3,5-difluorophenyl)pent-4-ynoate

C13H12F2O2 — CID 11390755

IUPACethyl 5-(3,5-difluorophenyl)pent-4-ynoate
SMILESCCOC(=O)CCC#Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H12F2O2/c1-2-17-13(16)6-4-3-5-10-7-11(14)9-12(15)8-10/h7-9H,2,4,6H2,1H3
InChIKeyWPNJRJJTXFRIKS-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.66
Rot. Bonds3

About ethyl 5-(3,5-difluorophenyl)pent-4-ynoate

ethyl 5-(3,5-difluorophenyl)pent-4-ynoate (PubChem CID 11390755) has the molecular formula C13H12F2O2 and a molecular weight of 238.23 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)pent-4-ynoate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)pent-4-ynoate
PubChem CID11390755
Molecular FormulaC13H12F2O2
Molecular Weight238.23 g/mol
Exact Mass238.08
IUPAC Nameethyl 5-(3,5-difluorophenyl)pent-4-ynoate
SMILESCCOC(=O)CCC#Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H12F2O2/c1-2-17-13(16)6-4-3-5-10-7-11(14)9-12(15)8-10/h7-9H,2,4,6H2,1H3
InChIKeyWPNJRJJTXFRIKS-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-cyano-5-fluorophenyl)but-3-ynoate
CID 170471265
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
3-(3-chloro-5-fluorophenyl)prop-2-ynyl propanoate
CID 146002850
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 4-(3-cyano-5-fluoroanilino)butanoate
CID 102816596
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
ethyl 4-(2-bromo-4,6-difluorophenyl)but-3-ynoate
CID 170472348
methyl 3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]propanoate
CID 79710135
ethyl 4-(2-amino-3-chloro-5-fluorophenyl)but-3-ynoate
CID 170471303
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluorophenyl)pent-4-ynoate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)pent-4-ynoate (CID 11390755) is ethyl 5-(3,5-difluorophenyl)pent-4-ynoate.
What is the SMILES notation for ethyl 5-(3,5-difluorophenyl)pent-4-ynoate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)pent-4-ynoate is CCOC(=O)CCC#Cc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 5-(3,5-difluorophenyl)pent-4-ynoate?
The InChIKey is WPNJRJJTXFRIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O2/c1-2-17-13(16)6-4-3-5-10-7-11(14)9-12(15)8-10/h7-9H,2,4,6H2,1H3.
What are the key properties of ethyl 5-(3,5-difluorophenyl)pent-4-ynoate?
ethyl 5-(3,5-difluorophenyl)pent-4-ynoate has a molecular weight of 238.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluorophenyl)pent-4-ynoate is sourced from PubChem (CID 11390755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).