ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate

C24H26FNO5 — CID 45176050

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1
InChIInChI=1S/C24H26FNO5/c1-2-30-23(29)24(13-16-7-3-4-8-18(16)25)11-6-12-26(15-24)22(28)17-14-31-20-10-5-9-19(27)21(17)20/h3-4,7-8,14H,2,5-6,9-13,15H2,1H3
InChIKeyAGEOEANSJWTEIN-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.97
Rot. Bonds5

About ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate (PubChem CID 45176050) has the molecular formula C24H26FNO5 and a molecular weight of 427.47 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate
PubChem CID45176050
Molecular FormulaC24H26FNO5
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1
InChIInChI=1S/C24H26FNO5/c1-2-30-23(29)24(13-16-7-3-4-8-18(16)25)11-6-12-26(15-24)22(28)17-14-31-20-10-5-9-19(27)21(17)20/h3-4,7-8,14H,2,5-6,9-13,15H2,1H3
InChIKeyAGEOEANSJWTEIN-UHFFFAOYSA-N
XLogP3.97
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate (CID 45176050) is ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)c2coc3c2C(=O)CCC3)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is AGEOEANSJWTEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5/c1-2-30-23(29)24(13-16-7-3-4-8-18(16)25)11-6-12-26(15-24)22(28)17-14-31-20-10-5-9-19(27)21(17)20/h3-4,7-8,14H,2,5-6,9-13,15H2,1H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 427.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45176050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).