methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate

C13H12FNO4 — CID 168942506

IUPACmethyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate
SMILESCOCC1Cc2c(C(=O)OC)cc(F)c(C#N)c2O1
InChIInChI=1S/C13H12FNO4/c1-17-6-7-3-8-9(13(16)18-2)4-11(14)10(5-15)12(8)19-7/h4,7H,3,6H2,1-2H3
InChIKeyVQASKPAQUSAZBG-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.43
Rot. Bonds3

About methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate

methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate (PubChem CID 168942506) has the molecular formula C13H12FNO4 and a molecular weight of 265.24 g/mol. Its IUPAC name is methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate
PubChem CID168942506
Molecular FormulaC13H12FNO4
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Namemethyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate
SMILESCOCC1Cc2c(C(=O)OC)cc(F)c(C#N)c2O1
InChIInChI=1S/C13H12FNO4/c1-17-6-7-3-8-9(13(16)18-2)4-11(14)10(5-15)12(8)19-7/h4,7H,3,6H2,1-2H3
InChIKeyVQASKPAQUSAZBG-UHFFFAOYSA-N
XLogP1.43
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate with MolForge

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Related Compounds

6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 168942459
4-bromo-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 168942530
methyl 4-cyano-2,5-difluorobenzoate;methyl 2,4,5-trifluorobenzoate
CID 66717867
methyl 2-cyano-5-fluoro-3-methylbenzoate
CID 131090914
methyl 2-cyano-5-(difluoromethyl)-3-methylbenzoate
CID 134646972
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
methyl 3-cyano-4-fluoro-2-hydroxybenzoate
CID 131165349
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
4-fluoro-6-(hydroxymethyl)-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-3-carbonitrile
CID 170065780
methyl 2-cyano-4-fluoro-3-methoxybenzoate
CID 134649611
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
methyl 2-cyano-4-fluoro-5-nitrobenzoate
CID 134647263

Frequently Asked Questions

What is the IUPAC name of methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
The IUPAC name of methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate (CID 168942506) is methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate.
What is the SMILES notation for methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
The canonical SMILES for methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate is COCC1Cc2c(C(=O)OC)cc(F)c(C#N)c2O1.
What is the InChIKey of methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
The InChIKey is VQASKPAQUSAZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4/c1-17-6-7-3-8-9(13(16)18-2)4-11(14)10(5-15)12(8)19-7/h4,7H,3,6H2,1-2H3.
What are the key properties of methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate?
methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate has a molecular weight of 265.24 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate is sourced from PubChem (CID 168942506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).