[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate

C15H11ClFNO3 — CID 174989866

IUPAC[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate
SMILESO=C(OCCC(=O)c1cccnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C15H11ClFNO3/c16-14-12(2-1-8-18-14)13(19)7-9-21-15(20)10-3-5-11(17)6-4-10/h1-6,8H,7,9H2
InChIKeyBESCIMFVWLGQNA-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.30
Rot. Bonds5

About [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate

[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate (PubChem CID 174989866) has the molecular formula C15H11ClFNO3 and a molecular weight of 307.71 g/mol. Its IUPAC name is [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate
PubChem CID174989866
Molecular FormulaC15H11ClFNO3
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate
SMILESO=C(OCCC(=O)c1cccnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C15H11ClFNO3/c16-14-12(2-1-8-18-14)13(19)7-9-21-15(20)10-3-5-11(17)6-4-10/h1-6,8H,7,9H2
InChIKeyBESCIMFVWLGQNA-UHFFFAOYSA-N
XLogP3.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.30
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

[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 2-chlorobenzoate
CID 174992100
butyl 2-chloropyridine-3-carboxylate
CID 11310412
but-3-ynyl 2-chloropyridine-3-carboxylate
CID 176902893
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 18331345
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
2-[2-(4-fluorobenzoyl)oxyethyldisulfanyl]ethyl 4-fluorobenzoate
CID 101240856
2-chloro-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyridine-3-carboxamide
CID 26999108
[2-(2-methoxyphenyl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867502
ethyl 3-(2-chloro-3-pyridinyl)-2-[(4-fluorophenyl)iminomethyl]-3-oxopropanoate
CID 54262925
(4-chlorophenyl)-(2-chloro-3-pyridinyl)methanone
CID 15135631

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate?
The IUPAC name of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate (CID 174989866) is [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate.
What is the SMILES notation for [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate?
The canonical SMILES for [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate is O=C(OCCC(=O)c1cccnc1Cl)c1ccc(F)cc1.
What is the InChIKey of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate?
The InChIKey is BESCIMFVWLGQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3/c16-14-12(2-1-8-18-14)13(19)7-9-21-15(20)10-3-5-11(17)6-4-10/h1-6,8H,7,9H2.
What are the key properties of [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate?
[3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate has a molecular weight of 307.71 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-3-pyridinyl)-3-oxopropyl] 4-fluorobenzoate is sourced from PubChem (CID 174989866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).