ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate

C10H8Cl2FNO3 — CID 22121257

IUPACethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)C(Cl)C(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C10H8Cl2FNO3/c1-2-17-10(16)7(11)8(15)5-3-6(13)9(12)14-4-5/h3-4,7H,2H2,1H3
InChIKeyVYDLQPVXZVCASL-UHFFFAOYSA-N
MW280.08 g/mol
LogP2.23
Rot. Bonds4

About ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate

ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate (PubChem CID 22121257) has the molecular formula C10H8Cl2FNO3 and a molecular weight of 280.08 g/mol. Its IUPAC name is ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
PubChem CID22121257
Molecular FormulaC10H8Cl2FNO3
Molecular Weight280.08 g/mol
Exact Mass278.99
IUPAC Nameethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate
SMILESCCOC(=O)C(Cl)C(=O)c1cnc(Cl)c(F)c1
InChIInChI=1S/C10H8Cl2FNO3/c1-2-17-10(16)7(11)8(15)5-3-6(13)9(12)14-4-5/h3-4,7H,2H2,1H3
InChIKeyVYDLQPVXZVCASL-UHFFFAOYSA-N
XLogP2.23
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.08
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-fluoro-5-methylpyridine;diethyl 2-(3-fluoro-5-methyl-2-pyridinyl)propanedioate
CID 167706434
6-chloro-5-fluoropyridine-3-carboxylic acid
CID 11513841
1-(6-chloro-5-fluoro-3-pyridinyl)-3-(2-hydroxypropan-2-yloxy)propan-1-one
CID 88875846
1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
CID 87574101
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
CID 165343935
ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125491695
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate
CID 171241328
ethyl 4-chloro-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134672013

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate (CID 22121257) is ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate is CCOC(=O)C(Cl)C(=O)c1cnc(Cl)c(F)c1.
What is the InChIKey of ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
The InChIKey is VYDLQPVXZVCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2FNO3/c1-2-17-10(16)7(11)8(15)5-3-6(13)9(12)14-4-5/h3-4,7H,2H2,1H3.
What are the key properties of ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate?
ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate has a molecular weight of 280.08 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(6-chloro-5-fluoro-3-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 22121257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).