3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde

C15H10ClFO3 — CID 62032746

IUPAC3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C15H10ClFO3/c16-13-6-10(8-18)4-5-15(13)20-9-14(19)11-2-1-3-12(17)7-11/h1-8H,9H2
InChIKeyXIBRPSIXHSYSSL-UHFFFAOYSA-N
MW292.69 g/mol
LogP3.55
Rot. Bonds5

About 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde

3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde (PubChem CID 62032746) has the molecular formula C15H10ClFO3 and a molecular weight of 292.69 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde
PubChem CID62032746
Molecular FormulaC15H10ClFO3
Molecular Weight292.69 g/mol
Exact Mass292.03
IUPAC Name3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde
SMILESO=Cc1ccc(OCC(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C15H10ClFO3/c16-13-6-10(8-18)4-5-15(13)20-9-14(19)11-2-1-3-12(17)7-11/h1-8H,9H2
InChIKeyXIBRPSIXHSYSSL-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 53.55
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 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde (CID 62032746) is 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde is O=Cc1ccc(OCC(=O)c2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde?
The InChIKey is XIBRPSIXHSYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFO3/c16-13-6-10(8-18)4-5-15(13)20-9-14(19)11-2-1-3-12(17)7-11/h1-8H,9H2.
What are the key properties of 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde?
3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde has a molecular weight of 292.69 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 62032746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).