methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate

C11H13FO4 — CID 58629751

IUPACmethyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
SMILESCOCOc1c(C)cc(C(=O)OC)cc1F
InChIInChI=1S/C11H13FO4/c1-7-4-8(11(13)15-3)5-9(12)10(7)16-6-14-2/h4-5H,6H2,1-3H3
InChIKeyICFGEIREPLBIGE-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.90
Rot. Bonds4

About methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate

methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate (PubChem CID 58629751) has the molecular formula C11H13FO4 and a molecular weight of 228.22 g/mol. Its IUPAC name is methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
PubChem CID58629751
Molecular FormulaC11H13FO4
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Namemethyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
SMILESCOCOc1c(C)cc(C(=O)OC)cc1F
InChIInChI=1S/C11H13FO4/c1-7-4-8(11(13)15-3)5-9(12)10(7)16-6-14-2/h4-5H,6H2,1-3H3
InChIKeyICFGEIREPLBIGE-UHFFFAOYSA-N
XLogP1.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
CID 58629737
methyl 3-fluoro-5-hydroxy-4-methylbenzoate
CID 55265589
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
methyl 3,5-dimethyl-4-[(4-methylphenyl)methoxy]benzoate
CID 99965462
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
methyl 4-[2-fluoro-6-(methoxymethoxy)phenyl]benzoate
CID 90379297
methyl 4-fluoro-2-methylindazole-6-carboxylate
CID 121231598
2,4,6-trifluoro-3-(methoxymethoxy)benzoic acid
CID 164892738
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate
CID 59832902

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate?
The IUPAC name of methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate (CID 58629751) is methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate.
What is the SMILES notation for methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate?
The canonical SMILES for methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate is COCOc1c(C)cc(C(=O)OC)cc1F.
What is the InChIKey of methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate?
The InChIKey is ICFGEIREPLBIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4/c1-7-4-8(11(13)15-3)5-9(12)10(7)16-6-14-2/h4-5H,6H2,1-3H3.
What are the key properties of methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate?
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate has a molecular weight of 228.22 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate is sourced from PubChem (CID 58629751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).