[2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate

C16H11F2NO4 — CID 2437621

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C16H11F2NO4/c17-12-5-6-14(13(18)7-12)19-15(21)9-23-16(22)11-3-1-10(8-20)2-4-11/h1-8H,9H2,(H,19,21)
InChIKeyFJBYCPZINIEBFQ-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.57
Rot. Bonds5

About [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2437621) has the molecular formula C16H11F2NO4 and a molecular weight of 319.26 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2437621
Molecular FormulaC16H11F2NO4
Molecular Weight319.26 g/mol
Exact Mass319.07
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C16H11F2NO4/c17-12-5-6-14(13(18)7-12)19-15(21)9-23-16(22)11-3-1-10(8-20)2-4-11/h1-8H,9H2,(H,19,21)
InChIKeyFJBYCPZINIEBFQ-UHFFFAOYSA-N
XLogP2.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate (CID 2437621) is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is FJBYCPZINIEBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO4/c17-12-5-6-14(13(18)7-12)19-15(21)9-23-16(22)11-3-1-10(8-20)2-4-11/h1-8H,9H2,(H,19,21).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 319.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2437621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).