ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate

C18H18FNO3 — CID 91146657

IUPACethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(CCc2ccc(F)cc2)ccn1
InChIInChI=1S/C18H18FNO3/c1-2-23-18(22)17(21)12-16-11-14(9-10-20-16)4-3-13-5-7-15(19)8-6-13/h5-11H,2-4,12H2,1H3
InChIKeyBXNBYJUOZZHRBQ-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.68
Rot. Bonds7

About ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate

ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate (PubChem CID 91146657) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
PubChem CID91146657
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Nameethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cc(CCc2ccc(F)cc2)ccn1
InChIInChI=1S/C18H18FNO3/c1-2-23-18(22)17(21)12-16-11-14(9-10-20-16)4-3-13-5-7-15(19)8-6-13/h5-11H,2-4,12H2,1H3
InChIKeyBXNBYJUOZZHRBQ-UHFFFAOYSA-N
XLogP2.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[6-[1,3-bis(4-fluorophenyl)propan-2-yl]pyrimidin-4-yl]-2-oxopropanoate
CID 91135890
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl 2-oxo-3-[6-(2-phenylethyl)pyrimidin-4-yl]propanoate
CID 90753917
ethyl 3-[6-[2-(2,4-difluorophenyl)ethyl]pyrimidin-4-yl]-2-oxopropanoate
CID 90719592
ethyl 3-[5-(4-fluorophenyl)sulfanyl-2-pyridinyl]-2-oxopropanoate
CID 91377255
2-oxo-3-[4-(2-phenylethyl)-2-pyridinyl]propanoic acid
CID 90991624
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
CID 163994694
ethyl 2-oxo-3-quinolin-6-ylpropanoate
CID 170993998
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate?
The IUPAC name of ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate (CID 91146657) is ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate is CCOC(=O)C(=O)Cc1cc(CCc2ccc(F)cc2)ccn1.
What is the InChIKey of ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate?
The InChIKey is BXNBYJUOZZHRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-2-23-18(22)17(21)12-16-11-14(9-10-20-16)4-3-13-5-7-15(19)8-6-13/h5-11H,2-4,12H2,1H3.
What are the key properties of ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate?
ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate has a molecular weight of 315.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-2-oxopropanoate is sourced from PubChem (CID 91146657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).