(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

C19H13FO6 — CID 71502784

IUPAC(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(F)c3)cc2c1
InChIInChI=1S/C19H13FO6/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(19(23)26-17)18(22)25-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3
InChIKeyOOFHZAJXZVHWMK-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.21
Rot. Bonds4

About (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate

(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (PubChem CID 71502784) has the molecular formula C19H13FO6 and a molecular weight of 356.31 g/mol. Its IUPAC name is (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
PubChem CID71502784
Molecular FormulaC19H13FO6
Molecular Weight356.31 g/mol
Exact Mass356.07
IUPAC Name(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
SMILESCC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(F)c3)cc2c1
InChIInChI=1S/C19H13FO6/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(19(23)26-17)18(22)25-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3
InChIKeyOOFHZAJXZVHWMK-UHFFFAOYSA-N
XLogP3.21
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
(3-iodophenyl) 6-(aminomethyl)-2-oxochromene-3-carboxylate;hydrochloride
CID 25189281
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170319662
(3-carbamoylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 71502871
(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 90170031
[4-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]phenyl] 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 170567445
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
(3-bromophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(3-chlorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;(4-chlorophenyl) 6-(fluoromethyl)-2-oxochromene-3-carboxylate;(3-fluorophenyl) 6-(bromomethyl)-2-oxochromene-3-carboxylate;phenyl 6-(bromomethyl)-2-oxochromene-3-carboxylate
CID 159718499
[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
CID 25187641
(3,5-dimethylphenyl) 6-(chloromethyl)-2-oxochromene-3-carboxylate
CID 129041695

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The IUPAC name of (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate (CID 71502784) is (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate.
What is the SMILES notation for (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The canonical SMILES for (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is CC(=O)OCc1ccc2oc(=O)c(C(=O)Oc3cccc(F)c3)cc2c1.
What is the InChIKey of (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
The InChIKey is OOFHZAJXZVHWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO6/c1-11(21)24-10-12-5-6-17-13(7-12)8-16(19(23)26-17)18(22)25-15-4-2-3-14(20)9-15/h2-9H,10H2,1H3.
What are the key properties of (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate?
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate has a molecular weight of 356.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 71502784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).