2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate

C15H11FO4 — CID 118592918

IUPAC2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate
SMILESCc1cc(OC(=O)C(=O)Oc2ccccc2)ccc1F
InChIInChI=1S/C15H11FO4/c1-10-9-12(7-8-13(10)16)20-15(18)14(17)19-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyRECCZKOYXLHUKS-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.65
Rot. Bonds2

About 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate

2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate (PubChem CID 118592918) has the molecular formula C15H11FO4 and a molecular weight of 274.25 g/mol. Its IUPAC name is 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate.

Molecular Properties

Compound Name2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate
PubChem CID118592918
Molecular FormulaC15H11FO4
Molecular Weight274.25 g/mol
Exact Mass274.06
IUPAC Name2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate
SMILESCc1cc(OC(=O)C(=O)Oc2ccccc2)ccc1F
InChIInChI=1S/C15H11FO4/c1-10-9-12(7-8-13(10)16)20-15(18)14(17)19-11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyRECCZKOYXLHUKS-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diphenyl oxalate;ethane
CID 162013592
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
CID 118592858
(2-methyl-4-phenoxycarbonyloxyphenyl) phenyl carbonate
CID 102274575
phenyl N-(2,6-difluoro-3-methylphenyl)carbamate
CID 82820468
2-(4-fluoro-3-methylphenoxy)acetyl chloride
CID 59775204
2-O-chloro 1-O-phenyl oxalate
CID 54251565
2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
CID 5314987
1-O-phenyl 2-O-(2,4,6-tritert-butylphenyl) oxalate
CID 15254869
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
phenyl acetate;hydroiodide
CID 172788123
5-fluoro-2-(4-fluoro-3-methylphenoxy)pyridine-3-carboxylic acid
CID 114034145

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate?
The IUPAC name of 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate (CID 118592918) is 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate.
What is the SMILES notation for 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate?
The canonical SMILES for 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate is Cc1cc(OC(=O)C(=O)Oc2ccccc2)ccc1F.
What is the InChIKey of 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate?
The InChIKey is RECCZKOYXLHUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO4/c1-10-9-12(7-8-13(10)16)20-15(18)14(17)19-11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate?
2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate has a molecular weight of 274.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate is sourced from PubChem (CID 118592918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).