benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate

C19H17FO4 — CID 22500947

IUPACbenzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(Cc2ccc(F)cc2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C19H17FO4/c20-16-8-6-14(7-9-16)12-19(11-10-17(21)24-19)18(22)23-13-15-4-2-1-3-5-15/h1-9H,10-13H2
InChIKeyCPXKPESUXKLBOF-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.19
Rot. Bonds5

About benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate

benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate (PubChem CID 22500947) has the molecular formula C19H17FO4 and a molecular weight of 328.34 g/mol. Its IUPAC name is benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate
PubChem CID22500947
Molecular FormulaC19H17FO4
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Namebenzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate
SMILESO=C1CCC(Cc2ccc(F)cc2)(C(=O)OCc2ccccc2)O1
InChIInChI=1S/C19H17FO4/c20-16-8-6-14(7-9-16)12-19(11-10-17(21)24-19)18(22)23-13-15-4-2-1-3-5-15/h1-9H,10-13H2
InChIKeyCPXKPESUXKLBOF-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate?
The IUPAC name of benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate (CID 22500947) is benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate?
The canonical SMILES for benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate is O=C1CCC(Cc2ccc(F)cc2)(C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate?
The InChIKey is CPXKPESUXKLBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4/c20-16-8-6-14(7-9-16)12-19(11-10-17(21)24-19)18(22)23-13-15-4-2-1-3-5-15/h1-9H,10-13H2.
What are the key properties of benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate?
benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(4-fluorophenyl)methyl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 22500947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).