[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C23H20FNO4 — CID 8567505

IUPAC[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)oc2c(F)cccc12
InChIInChI=1S/C23H20FNO4/c1-15-18-8-5-9-19(24)22(18)29-21(15)23(27)28-14-20(26)25-12-10-17(11-13-25)16-6-3-2-4-7-16/h2-10H,11-14H2,1H3
InChIKeyUEHMAISCVGXLBV-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.35
Rot. Bonds4

About [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8567505) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8567505
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)oc2c(F)cccc12
InChIInChI=1S/C23H20FNO4/c1-15-18-8-5-9-19(24)22(18)29-21(15)23(27)28-14-20(26)25-12-10-17(11-13-25)16-6-3-2-4-7-16/h2-10H,11-14H2,1H3
InChIKeyUEHMAISCVGXLBV-UHFFFAOYSA-N
XLogP4.35
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[1-[Benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 4537700
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194107
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506284
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(7-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 24817467
3-Morpholin-4-ylmethyl-benzofuran-2-carboxylic acid ethyl ester
CID 6603178
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzofuran-2-carboxylate
CID 730704
[2-(Cyclopentylamino)-2-oxoethyl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2563328
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2661339
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2999450
Ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 4019132
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4786229
3-Methyl-benzofuran-2-carboxylic acid 3-dimethylamino-1-methyl-propyl ester
CID 6602579

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8567505) is [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CC=C(c3ccccc3)CC2)oc2c(F)cccc12.
What is the InChIKey of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is UEHMAISCVGXLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-15-18-8-5-9-19(24)22(18)29-21(15)23(27)28-14-20(26)25-12-10-17(11-13-25)16-6-3-2-4-7-16/h2-10H,11-14H2,1H3.
What are the key properties of [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 393.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8567505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).