(5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate

C20H17FO6 — CID 123314395

IUPAC(5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2c(c1)CC(C(=O)Oc1cc(F)ccc1C)C(=O)O2
InChIInChI=1S/C20H17FO6/c1-11-3-5-15(21)9-18(11)27-20(24)16-8-14-7-13(10-25-12(2)22)4-6-17(14)26-19(16)23/h3-7,9,16H,8,10H2,1-2H3
InChIKeySFXQBGXPZPVAPY-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.88
Rot. Bonds4

About (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate

(5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate (PubChem CID 123314395) has the molecular formula C20H17FO6 and a molecular weight of 372.35 g/mol. Its IUPAC name is (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
PubChem CID123314395
Molecular FormulaC20H17FO6
Molecular Weight372.35 g/mol
Exact Mass372.10
IUPAC Name(5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2c(c1)CC(C(=O)Oc1cc(F)ccc1C)C(=O)O2
InChIInChI=1S/C20H17FO6/c1-11-3-5-15(21)9-18(11)27-20(24)16-8-14-7-13(10-25-12(2)22)4-6-17(14)26-19(16)23/h3-7,9,16H,8,10H2,1-2H3
InChIKeySFXQBGXPZPVAPY-UHFFFAOYSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The IUPAC name of (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate (CID 123314395) is (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate.
What is the SMILES notation for (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The canonical SMILES for (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate is CC(=O)OCc1ccc2c(c1)CC(C(=O)Oc1cc(F)ccc1C)C(=O)O2.
What is the InChIKey of (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
The InChIKey is SFXQBGXPZPVAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO6/c1-11-3-5-15(21)9-18(11)27-20(24)16-8-14-7-13(10-25-12(2)22)4-6-17(14)26-19(16)23/h3-7,9,16H,8,10H2,1-2H3.
What are the key properties of (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate?
(5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate has a molecular weight of 372.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methylphenyl) 6-(acetyloxymethyl)-2-oxo-3,4-dihydrochromene-3-carboxylate is sourced from PubChem (CID 123314395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).