methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate

C24H28FNO4 — CID 143112715

IUPACmethyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate
SMILESCOC(=O)C(Cc1c(C)ccc(O)c1F)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C24H28FNO4/c1-16-7-8-21(27)22(25)19(16)13-18(23(28)29-2)14-26-11-9-24(10-12-26)20-6-4-3-5-17(20)15-30-24/h3-8,18,27H,9-15H2,1-2H3
InChIKeyBYLBYFRUWXZFAR-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate

methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate (PubChem CID 143112715) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate
PubChem CID143112715
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Namemethyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate
SMILESCOC(=O)C(Cc1c(C)ccc(O)c1F)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C24H28FNO4/c1-16-7-8-21(27)22(25)19(16)13-18(23(28)29-2)14-26-11-9-24(10-12-26)20-6-4-3-5-17(20)15-30-24/h3-8,18,27H,9-15H2,1-2H3
InChIKeyBYLBYFRUWXZFAR-UHFFFAOYSA-N
XLogP3.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate?
The IUPAC name of methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate (CID 143112715) is methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate.
What is the SMILES notation for methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate?
The canonical SMILES for methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate is COC(=O)C(Cc1c(C)ccc(O)c1F)CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate?
The InChIKey is BYLBYFRUWXZFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-16-7-8-21(27)22(25)19(16)13-18(23(28)29-2)14-26-11-9-24(10-12-26)20-6-4-3-5-17(20)15-30-24/h3-8,18,27H,9-15H2,1-2H3.
What are the key properties of methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate?
methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate has a molecular weight of 413.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-fluoro-3-hydroxy-6-methylphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropanoate is sourced from PubChem (CID 143112715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).