ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

C18H21FO5 — CID 4920892

IUPACethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H21FO5/c1-5-23-16(21)13-14(18(3,4)24-17(13)22)10(2)15(20)11-6-8-12(19)9-7-11/h6-10,13-14H,5H2,1-4H3
InChIKeyGSSICZSHQGGGDV-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.78
Rot. Bonds5

About ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate

ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 4920892) has the molecular formula C18H21FO5 and a molecular weight of 336.36 g/mol. Its IUPAC name is ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID4920892
Molecular FormulaC18H21FO5
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Nameethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H21FO5/c1-5-23-16(21)13-14(18(3,4)24-17(13)22)10(2)15(20)11-6-8-12(19)9-7-11/h6-10,13-14H,5H2,1-4H3
InChIKeyGSSICZSHQGGGDV-UHFFFAOYSA-N
XLogP2.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 4920892) is ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is GSSICZSHQGGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO5/c1-5-23-16(21)13-14(18(3,4)24-17(13)22)10(2)15(20)11-6-8-12(19)9-7-11/h6-10,13-14H,5H2,1-4H3.
What are the key properties of ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 4920892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).