1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate

C16H13FO3 — CID 122376658

IUPAC1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate
SMILESCC(OC(=O)C(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C16H13FO3/c1-11(12-7-3-2-4-8-12)20-16(19)15(18)13-9-5-6-10-14(13)17/h2-11H,1H3
InChIKeyJMIHOECSQYYBHU-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.31
Rot. Bonds4

About 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate

1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate (PubChem CID 122376658) has the molecular formula C16H13FO3 and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Name1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate
PubChem CID122376658
Molecular FormulaC16H13FO3
Molecular Weight272.27 g/mol
Exact Mass272.08
IUPAC Name1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate
SMILESCC(OC(=O)C(=O)c1ccccc1F)c1ccccc1
InChIInChI=1S/C16H13FO3/c1-11(12-7-3-2-4-8-12)20-16(19)15(18)13-9-5-6-10-14(13)17/h2-11H,1H3
InChIKeyJMIHOECSQYYBHU-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
CID 122376657
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
1-(2-fluorophenyl)-2-(1-phenylethoxy)ethanone
CID 62031430
3-fluoro-2-(1-phenylethoxy)benzoic acid
CID 55101618
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
bis[(1S)-1-phenylethyl] 2-diazopropanedioate
CID 100934348
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
[(1R)-1-phenylethyl] 2-(dimethylamino)-2-(2-fluorophenyl)acetate
CID 174612422
1-phenylethyl (2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetate
CID 70865763
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate?
The IUPAC name of 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate (CID 122376658) is 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate?
The canonical SMILES for 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate is CC(OC(=O)C(=O)c1ccccc1F)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate?
The InChIKey is JMIHOECSQYYBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c1-11(12-7-3-2-4-8-12)20-16(19)15(18)13-9-5-6-10-14(13)17/h2-11H,1H3.
What are the key properties of 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate?
1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate has a molecular weight of 272.27 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-(2-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 122376658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).