1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one

C26H24ClF2NO4 — CID 158809356

IUPAC1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CN)(c1ccccc1)O2
InChIInChI=1S/C26H24ClF2NO4/c1-2-19(32)16-8-9-20(33-11-10-31)25(29)23(16)22-17-13-26(14-30,15-6-4-3-5-7-15)34-21(17)12-18(28)24(22)27/h3-9,12,31H,2,10-11,13-14,30H2,1H3/t26-/m1/s1
InChIKeyIUMDOITXAYHEIS-AREMUKBSSA-N
MW487.93 g/mol
LogP5.04
Rot. Bonds8

About 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one

1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one (PubChem CID 158809356) has the molecular formula C26H24ClF2NO4 and a molecular weight of 487.93 g/mol. Its IUPAC name is 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one
PubChem CID158809356
Molecular FormulaC26H24ClF2NO4
Molecular Weight487.93 g/mol
Exact Mass487.14
IUPAC Name1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CN)(c1ccccc1)O2
InChIInChI=1S/C26H24ClF2NO4/c1-2-19(32)16-8-9-20(33-11-10-31)25(29)23(16)22-17-13-26(14-30,15-6-4-3-5-7-15)34-21(17)12-18(28)24(22)27/h3-9,12,31H,2,10-11,13-14,30H2,1H3/t26-/m1/s1
InChIKeyIUMDOITXAYHEIS-AREMUKBSSA-N
XLogP5.04
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.93
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one?
The IUPAC name of 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one (CID 158809356) is 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one?
The canonical SMILES for 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one is CCC(=O)c1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CN)(c1ccccc1)O2.
What is the InChIKey of 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one?
The InChIKey is IUMDOITXAYHEIS-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24ClF2NO4/c1-2-19(32)16-8-9-20(33-11-10-31)25(29)23(16)22-17-13-26(14-30,15-6-4-3-5-7-15)34-21(17)12-18(28)24(22)27/h3-9,12,31H,2,10-11,13-14,30H2,1H3/t26-/m1/s1.
What are the key properties of 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one?
1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one has a molecular weight of 487.93 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)phenyl]propan-1-one is sourced from PubChem (CID 158809356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).