methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate

C13H15FO5 — CID 73018360

IUPACmethyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate
SMILESCOC(=O)C1CC(OC)(OC)c2cc(F)ccc2O1
InChIInChI=1S/C13H15FO5/c1-16-12(15)11-7-13(17-2,18-3)9-6-8(14)4-5-10(9)19-11/h4-6,11H,7H2,1-3H3
InChIKeyDADNEKIIUFPODU-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.60
Rot. Bonds3

About methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate

methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate (PubChem CID 73018360) has the molecular formula C13H15FO5 and a molecular weight of 270.26 g/mol. Its IUPAC name is methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate
PubChem CID73018360
Molecular FormulaC13H15FO5
Molecular Weight270.26 g/mol
Exact Mass270.09
IUPAC Namemethyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate
SMILESCOC(=O)C1CC(OC)(OC)c2cc(F)ccc2O1
InChIInChI=1S/C13H15FO5/c1-16-12(15)11-7-13(17-2,18-3)9-6-8(14)4-5-10(9)19-11/h4-6,11H,7H2,1-3H3
InChIKeyDADNEKIIUFPODU-UHFFFAOYSA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate?
The IUPAC name of methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate (CID 73018360) is methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate is COC(=O)C1CC(OC)(OC)c2cc(F)ccc2O1.
What is the InChIKey of methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate?
The InChIKey is DADNEKIIUFPODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5/c1-16-12(15)11-7-13(17-2,18-3)9-6-8(14)4-5-10(9)19-11/h4-6,11H,7H2,1-3H3.
What are the key properties of methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate?
methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate has a molecular weight of 270.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-4,4-dimethoxy-2,3-dihydrochromene-2-carboxylate is sourced from PubChem (CID 73018360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).