ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate

C23H25FN2O3 — CID 71277304

IUPACethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C23H25FN2O3/c1-3-28-22(27)15-26(2)12-4-11-23(19-6-8-20(24)9-7-19)21-10-5-17(14-25)13-18(21)16-29-23/h5-10,13H,3-4,11-12,15-16H2,1-2H3/t23-/m0/s1
InChIKeyOSVAYUPHKDNSKR-QHCPKHFHSA-N
MW396.46 g/mol
LogP3.75
Rot. Bonds8

About ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate

ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate (PubChem CID 71277304) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
PubChem CID71277304
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C23H25FN2O3/c1-3-28-22(27)15-26(2)12-4-11-23(19-6-8-20(24)9-7-19)21-10-5-17(14-25)13-18(21)16-29-23/h5-10,13H,3-4,11-12,15-16H2,1-2H3/t23-/m0/s1
InChIKeyOSVAYUPHKDNSKR-QHCPKHFHSA-N
XLogP3.75
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate?
The IUPAC name of ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate (CID 71277304) is ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate is CCOC(=O)CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate?
The InChIKey is OSVAYUPHKDNSKR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-3-28-22(27)15-26(2)12-4-11-23(19-6-8-20(24)9-7-19)21-10-5-17(14-25)13-18(21)16-29-23/h5-10,13H,3-4,11-12,15-16H2,1-2H3/t23-/m0/s1.
What are the key properties of ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate?
ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate has a molecular weight of 396.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-methylamino]acetate is sourced from PubChem (CID 71277304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).