ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate

C22H26FNO3 — CID 45257357

IUPACethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CO[C@]2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO3/c1-4-26-21(25)16-6-11-20-17(14-16)15-27-22(20,12-5-13-24(2)3)18-7-9-19(23)10-8-18/h6-11,14H,4-5,12-13,15H2,1-3H3/t22-/m1/s1
InChIKeySMDILEDIHVBMOF-JOCHJYFZSA-N
MW371.45 g/mol
LogP4.12
Rot. Bonds7

About ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate

ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate (PubChem CID 45257357) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
PubChem CID45257357
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Nameethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CO[C@]2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C22H26FNO3/c1-4-26-21(25)16-6-11-20-17(14-16)15-27-22(20,12-5-13-24(2)3)18-7-9-19(23)10-8-18/h6-11,14H,4-5,12-13,15H2,1-3H3/t22-/m1/s1
InChIKeySMDILEDIHVBMOF-JOCHJYFZSA-N
XLogP4.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
CID 10193515
[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl] trifluoromethanesulfonate
CID 15475393
carbonic acid;(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CID 175400257
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
CID 71277304
tris(3-[1-(4-fluorophenyl)-5-isocyano-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine);methane;sulfane
CID 157395681
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydron;bromide
CID 67107999
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile oxide;hydrochloride
CID 57359137
(1S)-1-(4-fluorophenyl)-1-[3-[methyl(trideuterio(111C)methyl)amino]propyl]-3H-2-benzofuran-5-carbonitrile
CID 11267365
3-[(1S)-1-(4-fluorophenyl)-5-(5-phenyl-1H-1,2,4-triazol-3-yl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 122186374
1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CID 42606391
4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
CID 71587640
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;(1S,4R)-N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine;hydrobromide;hydrochloride
CID 71732143

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
The IUPAC name of ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate (CID 45257357) is ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
The canonical SMILES for ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate is CCOC(=O)c1ccc2c(c1)CO[C@]2(CCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
The InChIKey is SMDILEDIHVBMOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-4-26-21(25)16-6-11-20-17(14-16)15-27-22(20,12-5-13-24(2)3)18-7-9-19(23)10-8-18/h6-11,14H,4-5,12-13,15H2,1-3H3/t22-/m1/s1.
What are the key properties of ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate?
ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate has a molecular weight of 371.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 45257357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).