diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate

C14H16ClFO4 — CID 15707363

IUPACdiethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Cl)ccc1F)C(=O)OCC
InChIInChI=1S/C14H16ClFO4/c1-3-19-13(17)11(14(18)20-4-2)8-9-7-10(15)5-6-12(9)16/h5-7,11H,3-4,8H2,1-2H3
InChIKeySXNWYBXRCSGYAC-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.76
Rot. Bonds6

About diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate

diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate (PubChem CID 15707363) has the molecular formula C14H16ClFO4 and a molecular weight of 302.73 g/mol. Its IUPAC name is diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
PubChem CID15707363
Molecular FormulaC14H16ClFO4
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Namediethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Cl)ccc1F)C(=O)OCC
InChIInChI=1S/C14H16ClFO4/c1-3-19-13(17)11(14(18)20-4-2)8-9-7-10(15)5-6-12(9)16/h5-7,11H,3-4,8H2,1-2H3
InChIKeySXNWYBXRCSGYAC-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.76
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 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
CID 57317036
ethyl 2-[2-(5-chloro-2-fluorophenyl)ethylamino]acetate
CID 115257506
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
4-(5-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 103049449
2-[(5-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 103049601

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate (CID 15707363) is diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate is CCOC(=O)C(Cc1cc(Cl)ccc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate?
The InChIKey is SXNWYBXRCSGYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4/c1-3-19-13(17)11(14(18)20-4-2)8-9-7-10(15)5-6-12(9)16/h5-7,11H,3-4,8H2,1-2H3.
What are the key properties of diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate?
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate has a molecular weight of 302.73 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate is sourced from PubChem (CID 15707363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).