ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate

C17H16FNO3 — CID 15896324

IUPACethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C17H16FNO3/c1-2-22-16(20)11-15(12-7-9-19-10-8-12)17(21)13-3-5-14(18)6-4-13/h3-10,15H,2,11H2,1H3
InChIKeyCZQNOQDPGPWSKA-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.14
Rot. Bonds6

About ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate

ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate (PubChem CID 15896324) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate
PubChem CID15896324
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Nameethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C17H16FNO3/c1-2-22-16(20)11-15(12-7-9-19-10-8-12)17(21)13-3-5-14(18)6-4-13/h3-10,15H,2,11H2,1H3
InChIKeyCZQNOQDPGPWSKA-UHFFFAOYSA-N
XLogP3.14
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate (CID 15896324) is ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate is CCOC(=O)CC(C(=O)c1ccc(F)cc1)c1ccncc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate?
The InChIKey is CZQNOQDPGPWSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-2-22-16(20)11-15(12-7-9-19-10-8-12)17(21)13-3-5-14(18)6-4-13/h3-10,15H,2,11H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate?
ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate has a molecular weight of 301.32 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-4-oxo-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 15896324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).