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

C17H19FO5 — CID 2957614

IUPACmethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FO5/c1-9(14(19)10-5-7-11(18)8-6-10)13-12(15(20)22-4)16(21)23-17(13,2)3/h5-9,12-13H,1-4H3
InChIKeyQDHACZXPGNPJNU-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.39
Rot. Bonds4

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

methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 2957614) has the molecular formula C17H19FO5 and a molecular weight of 322.33 g/mol. Its IUPAC name is methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID2957614
Molecular FormulaC17H19FO5
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Namemethyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H19FO5/c1-9(14(19)10-5-7-11(18)8-6-10)13-12(15(20)22-4)16(21)23-17(13,2)3/h5-9,12-13H,1-4H3
InChIKeyQDHACZXPGNPJNU-UHFFFAOYSA-N
XLogP2.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.39
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 methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 2957614) is methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is COC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is QDHACZXPGNPJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO5/c1-9(14(19)10-5-7-11(18)8-6-10)13-12(15(20)22-4)16(21)23-17(13,2)3/h5-9,12-13H,1-4H3.
What are the key properties of methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate?
methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 322.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 2957614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).