methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate

C16H15FO4 — CID 20699914

IUPACmethyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(O)O)cc1-c1ccccc1C
InChIInChI=1S/C16H15FO4/c1-9-5-3-4-6-10(9)11-7-13(15(18)19)14(17)8-12(11)16(20)21-2/h3-8,15,18-19H,1-2H3
InChIKeyDYOVCSZGWYHCDM-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.57
Rot. Bonds3

About methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate

methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate (PubChem CID 20699914) has the molecular formula C16H15FO4 and a molecular weight of 290.29 g/mol. Its IUPAC name is methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate
PubChem CID20699914
Molecular FormulaC16H15FO4
Molecular Weight290.29 g/mol
Exact Mass290.10
IUPAC Namemethyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1cc(F)c(C(O)O)cc1-c1ccccc1C
InChIInChI=1S/C16H15FO4/c1-9-5-3-4-6-10(9)11-7-13(15(18)19)14(17)8-12(11)16(20)21-2/h3-8,15,18-19H,1-2H3
InChIKeyDYOVCSZGWYHCDM-UHFFFAOYSA-N
XLogP2.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate (CID 20699914) is methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate is COC(=O)c1cc(F)c(C(O)O)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate?
The InChIKey is DYOVCSZGWYHCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4/c1-9-5-3-4-6-10(9)11-7-13(15(18)19)14(17)8-12(11)16(20)21-2/h3-8,15,18-19H,1-2H3.
What are the key properties of methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate?
methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate has a molecular weight of 290.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dihydroxymethyl)-5-fluoro-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20699914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).