diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate

C20H21FO4 — CID 13065233

IUPACdiethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C20H21FO4/c1-4-24-18(22)20(3,19(23)25-5-2)15-11-12-16(17(21)13-15)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3
InChIKeyTVXAJYBAPUNCTA-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.88
Rot. Bonds6

About diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate

diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate (PubChem CID 13065233) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate
PubChem CID13065233
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Namediethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C20H21FO4/c1-4-24-18(22)20(3,19(23)25-5-2)15-11-12-16(17(21)13-15)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3
InChIKeyTVXAJYBAPUNCTA-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate (CID 13065233) is diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate?
The InChIKey is TVXAJYBAPUNCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-4-24-18(22)20(3,19(23)25-5-2)15-11-12-16(17(21)13-15)14-9-7-6-8-10-14/h6-13H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate?
diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate has a molecular weight of 344.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-fluoro-4-phenylphenyl)-2-methylpropanedioate is sourced from PubChem (CID 13065233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).