ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate

C18H17ClFNO3 — CID 142405834

IUPACethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cccnc1Cl
InChIInChI=1S/C18H17ClFNO3/c1-2-24-16(22)10-9-14(15-4-3-11-21-18(15)19)17(23)12-5-7-13(20)8-6-12/h3-8,11,14H,2,9-10H2,1H3
InChIKeyDGBFUZMMWRVDQJ-UHFFFAOYSA-N
MW349.79 g/mol
LogP4.18
Rot. Bonds7

About ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate

ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate (PubChem CID 142405834) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
PubChem CID142405834
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Nameethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cccnc1Cl
InChIInChI=1S/C18H17ClFNO3/c1-2-24-16(22)10-9-14(15-4-3-11-21-18(15)19)17(23)12-5-7-13(20)8-6-12/h3-8,11,14H,2,9-10H2,1H3
InChIKeyDGBFUZMMWRVDQJ-UHFFFAOYSA-N
XLogP4.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.18
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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Related Compounds

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CID 160644590
CID 160644590
CID 10108096
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CID 10850318
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CID 10934615
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CID 15896324
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CID 18931034
CID 18931034

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate (CID 142405834) is ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate is CCOC(=O)CCC(C(=O)c1ccc(F)cc1)c1cccnc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is DGBFUZMMWRVDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-2-24-16(22)10-9-14(15-4-3-11-21-18(15)19)17(23)12-5-7-13(20)8-6-12/h3-8,11,14H,2,9-10H2,1H3.
What are the key properties of ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate?
ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 349.79 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-3-pyridinyl)-5-(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 142405834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).