ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate

C17H15ClFNO3 — CID 146878021

IUPACethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(F)cc1)c1cccnc1Cl
InChIInChI=1S/C17H15ClFNO3/c1-2-23-15(21)10-14(13-4-3-9-20-17(13)18)16(22)11-5-7-12(19)8-6-11/h3-9,14H,2,10H2,1H3
InChIKeySQZRGORUXDQOIR-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.79
Rot. Bonds6

About ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate

ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 146878021) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID146878021
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCOC(=O)CC(C(=O)c1ccc(F)cc1)c1cccnc1Cl
InChIInChI=1S/C17H15ClFNO3/c1-2-23-15(21)10-14(13-4-3-9-20-17(13)18)16(22)11-5-7-12(19)8-6-11/h3-9,14H,2,10H2,1H3
InChIKeySQZRGORUXDQOIR-UHFFFAOYSA-N
XLogP3.79
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate (CID 146878021) is ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate is CCOC(=O)CC(C(=O)c1ccc(F)cc1)c1cccnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is SQZRGORUXDQOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-2-23-15(21)10-14(13-4-3-9-20-17(13)18)16(22)11-5-7-12(19)8-6-11/h3-9,14H,2,10H2,1H3.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate?
ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 335.76 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 146878021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).