ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate

C17H14ClFO3 — CID 58149191

IUPACethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)cc(-c2ccc(F)cc2C=O)c1
InChIInChI=1S/C17H14ClFO3/c1-2-22-17(21)7-11-5-12(8-14(18)6-11)16-4-3-15(19)9-13(16)10-20/h3-6,8-10H,2,7H2,1H3
InChIKeyLSLRPLBIEUTULI-UHFFFAOYSA-N
MW320.75 g/mol
LogP4.06
Rot. Bonds5

About ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate

ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate (PubChem CID 58149191) has the molecular formula C17H14ClFO3 and a molecular weight of 320.75 g/mol. Its IUPAC name is ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate
PubChem CID58149191
Molecular FormulaC17H14ClFO3
Molecular Weight320.75 g/mol
Exact Mass320.06
IUPAC Nameethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Cl)cc(-c2ccc(F)cc2C=O)c1
InChIInChI=1S/C17H14ClFO3/c1-2-22-17(21)7-11-5-12(8-14(18)6-11)16-4-3-15(19)9-13(16)10-20/h3-6,8-10H,2,7H2,1H3
InChIKeyLSLRPLBIEUTULI-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate (CID 58149191) is ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate is CCOC(=O)Cc1cc(Cl)cc(-c2ccc(F)cc2C=O)c1.
What is the InChIKey of ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate?
The InChIKey is LSLRPLBIEUTULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO3/c1-2-22-17(21)7-11-5-12(8-14(18)6-11)16-4-3-15(19)9-13(16)10-20/h3-6,8-10H,2,7H2,1H3.
What are the key properties of ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate?
ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate has a molecular weight of 320.75 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-5-(4-fluoro-2-formylphenyl)phenyl]acetate is sourced from PubChem (CID 58149191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).