ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate

C15H16ClFO4 — CID 106469684

IUPACethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2Cl)COCCC1=O
InChIInChI=1S/C15H16ClFO4/c1-2-21-14(19)15(9-20-6-5-13(15)18)8-10-3-4-11(17)7-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyCNYTUUCHCOWRLL-UHFFFAOYSA-N
MW314.74 g/mol
LogP2.56
Rot. Bonds4

About ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate

ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate (PubChem CID 106469684) has the molecular formula C15H16ClFO4 and a molecular weight of 314.74 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
PubChem CID106469684
Molecular FormulaC15H16ClFO4
Molecular Weight314.74 g/mol
Exact Mass314.07
IUPAC Nameethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2Cl)COCCC1=O
InChIInChI=1S/C15H16ClFO4/c1-2-21-14(19)15(9-20-6-5-13(15)18)8-10-3-4-11(17)7-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyCNYTUUCHCOWRLL-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-bromo-2-fluorophenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469689
ethyl 3-[(2-methylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469647
3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106865490
ethyl 3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylate
CID 106469828
3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469880
3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469942
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574765
ethyl 3-(4-hydroxybutyl)-4-oxooxane-3-carboxylate
CID 106469721
ethyl 4-oxo-3-[2-(trifluoromethoxy)ethyl]oxane-3-carboxylate
CID 106469773
ethyl 3-(2,3-dihydroxypropyl)-4-oxooxane-3-carboxylate
CID 106469748
ethyl 3-(4-methylpentyl)-4-oxooxane-3-carboxylate
CID 106469799
ethyl 3-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-oxooxane-3-carboxylate
CID 106469794

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate (CID 106469684) is ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2Cl)COCCC1=O.
What is the InChIKey of ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
The InChIKey is CNYTUUCHCOWRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO4/c1-2-21-14(19)15(9-20-6-5-13(15)18)8-10-3-4-11(17)7-12(10)16/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate?
ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate has a molecular weight of 314.74 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).