methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate

C15H14FNO3 — CID 58027000

IUPACmethyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(N)cc(C)c1-c1ccc(F)cc1O
InChIInChI=1S/C15H14FNO3/c1-8-5-10(17)7-12(15(19)20-2)14(8)11-4-3-9(16)6-13(11)18/h3-7,18H,17H2,1-2H3
InChIKeyDBVNUDLYTPJILP-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.88
Rot. Bonds2

About methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate

methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate (PubChem CID 58027000) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate
PubChem CID58027000
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Namemethyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate
SMILESCOC(=O)c1cc(N)cc(C)c1-c1ccc(F)cc1O
InChIInChI=1S/C15H14FNO3/c1-8-5-10(17)7-12(15(19)20-2)14(8)11-4-3-9(16)6-13(11)18/h3-7,18H,17H2,1-2H3
InChIKeyDBVNUDLYTPJILP-UHFFFAOYSA-N
XLogP2.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate?
The IUPAC name of methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate (CID 58027000) is methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate.
What is the SMILES notation for methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate?
The canonical SMILES for methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate is COC(=O)c1cc(N)cc(C)c1-c1ccc(F)cc1O.
What is the InChIKey of methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate?
The InChIKey is DBVNUDLYTPJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c1-8-5-10(17)7-12(15(19)20-2)14(8)11-4-3-9(16)6-13(11)18/h3-7,18H,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate?
methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate has a molecular weight of 275.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-fluoro-2-hydroxyphenyl)-3-methylbenzoate is sourced from PubChem (CID 58027000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).