(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate

C11H9FO5 — CID 134599656

IUPAC(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCc1cc(F)ccc1OC(=O)C1COC(=O)O1
InChIInChI=1S/C11H9FO5/c1-6-4-7(12)2-3-8(6)16-10(13)9-5-15-11(14)17-9/h2-4,9H,5H2,1H3
InChIKeyNCWSHYSFETWCLK-UHFFFAOYSA-N
MW240.19 g/mol
LogP1.57
Rot. Bonds2

About (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate

(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate (PubChem CID 134599656) has the molecular formula C11H9FO5 and a molecular weight of 240.19 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate
PubChem CID134599656
Molecular FormulaC11H9FO5
Molecular Weight240.19 g/mol
Exact Mass240.04
IUPAC Name(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate
SMILESCc1cc(F)ccc1OC(=O)C1COC(=O)O1
InChIInChI=1S/C11H9FO5/c1-6-4-7(12)2-3-8(6)16-10(13)9-5-15-11(14)17-9/h2-4,9H,5H2,1H3
InChIKeyNCWSHYSFETWCLK-UHFFFAOYSA-N
XLogP1.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methanediol, 1-[2-(acetyloxy)phenyl]-, 1,1-diacetate
CID 69443
2-(2-Methylphenoxy)propanoic acid
CID 165592
O-ME Phenoxyacetic acid,ME ester
CID 12410608
3-(2-Methylphenoxy)propane-1,2-diyl diacetate
CID 115622
2-(4-Fluoro-2-methylphenoxy)acetic acid
CID 44135840
(2-Methylphenoxy)acetate
CID 3388588
Methyl 2-(2-ethylphenoxy)acetate
CID 20717759
Ethyl 2-(2-methylphenoxy)acetate
CID 3022879
ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate
CID 16758942
2-Hydroxy-3-(2-methylphenoxy)propyl (4-fluorophenoxy)acetate
CID 28732
2-[2-(Trifluoromethyl)phenoxy]propanoic acid
CID 16770368
Methyl 2-(2-(trifluoromethyl)phenoxy)acetate
CID 28880437

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate?
The IUPAC name of (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate (CID 134599656) is (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate?
The canonical SMILES for (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate is Cc1cc(F)ccc1OC(=O)C1COC(=O)O1.
What is the InChIKey of (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate?
The InChIKey is NCWSHYSFETWCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO5/c1-6-4-7(12)2-3-8(6)16-10(13)9-5-15-11(14)17-9/h2-4,9H,5H2,1H3.
What are the key properties of (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate?
(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate has a molecular weight of 240.19 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134599656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).