diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate

C17H23FO4 — CID 11833853

IUPACdiethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23FO4/c1-6-21-14(19)17(18,15(20)22-7-2)13-10-8-12(9-11-13)16(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyGFNDLPNYGPRABM-UHFFFAOYSA-N
MW310.37 g/mol
LogP3.28
Rot. Bonds5

About diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate

diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate (PubChem CID 11833853) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate
PubChem CID11833853
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Namediethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H23FO4/c1-6-21-14(19)17(18,15(20)22-7-2)13-10-8-12(9-11-13)16(3,4)5/h8-11H,6-7H2,1-5H3
InChIKeyGFNDLPNYGPRABM-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.28
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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Related Compounds

Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
Pentyl phenylacetate
CID 98492
Phenethyl decanoate
CID 112733
Methyl p-tert-butylphenylacetate
CID 605629
4-Biphenylylacetic acid ethyl ester
CID 26436
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate?
The IUPAC name of diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate (CID 11833853) is diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate.
What is the SMILES notation for diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate?
The canonical SMILES for diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate is CCOC(=O)C(F)(C(=O)OCC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate?
The InChIKey is GFNDLPNYGPRABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-6-21-14(19)17(18,15(20)22-7-2)13-10-8-12(9-11-13)16(3,4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate?
diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate has a molecular weight of 310.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-tert-butylphenyl)-2-fluoropropanedioate is sourced from PubChem (CID 11833853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).