1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate

C16H13FO3 — CID 122376657

IUPAC1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
SMILESCC(OC(=O)C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H13FO3/c1-11(12-5-3-2-4-6-12)20-16(19)15(18)13-7-9-14(17)10-8-13/h2-11H,1H3
InChIKeyWTDYGKBCPNFETE-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.31
Rot. Bonds4

About 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate

1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate (PubChem CID 122376657) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Name1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
PubChem CID122376657
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate
SMILESCC(OC(=O)C(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H13FO3/c1-11(12-5-3-2-4-6-12)20-16(19)15(18)13-7-9-14(17)10-8-13/h2-11H,1H3
InChIKeyWTDYGKBCPNFETE-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 ≤ 500272.28
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-(2-fluorophenyl)-2-oxoacetate
CID 122376658
1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-oxo-2-phenylacetate
CID 139185945
[(1S)-1-(4-fluorophenyl)ethyl] N-phenylcarbamate
CID 174582664
1-(4-fluorophenyl)-4-(1-phenylethoxy)butan-1-one
CID 62030414
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
1-(4-fluorophenyl)ethyl acetate
CID 11286838
1-phenylethyl benzoate
CID 174857426
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate?
The IUPAC name of 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate (CID 122376657) is 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate?
The canonical SMILES for 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate is CC(OC(=O)C(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate?
The InChIKey is WTDYGKBCPNFETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c1-11(12-5-3-2-4-6-12)20-16(19)15(18)13-7-9-14(17)10-8-13/h2-11H,1H3.
What are the key properties of 1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate?
1-phenylethyl 2-(4-fluorophenyl)-2-oxoacetate has a molecular weight of 272.28 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-(4-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 122376657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).