2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile

C31H30ClF2NO5 — CID 156855745

IUPAC2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile
SMILESCC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(CO)c1ccccc1
InChIInChI=1S/C31H30ClF2NO5/c1-18(39-25-10-6-7-13-37-25)16-38-23-12-11-20(15-35)27(30(23)34)28-26-19(2)31(17-36,21-8-4-3-5-9-21)40-24(26)14-22(33)29(28)32/h3-5,8-9,11-12,14,18-19,25,36H,6-7,10,13,16-17H2,1-2H3/t18-,19?,25-,31?/m0/s1
InChIKeyOMEGPYRCCHPRTD-PZDPZIMISA-N
MW570.03 g/mol
LogP6.85
Rot. Bonds8

About 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile

2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile (PubChem CID 156855745) has the molecular formula C31H30ClF2NO5 and a molecular weight of 570.03 g/mol. Its IUPAC name is 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile
PubChem CID156855745
Molecular FormulaC31H30ClF2NO5
Molecular Weight570.03 g/mol
Exact Mass569.18
IUPAC Name2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile
SMILESCC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(CO)c1ccccc1
InChIInChI=1S/C31H30ClF2NO5/c1-18(39-25-10-6-7-13-37-25)16-38-23-12-11-20(15-35)27(30(23)34)28-26-19(2)31(17-36,21-8-4-3-5-9-21)40-24(26)14-22(33)29(28)32/h3-5,8-9,11-12,14,18-19,25,36H,6-7,10,13,16-17H2,1-2H3/t18-,19?,25-,31?/m0/s1
InChIKeyOMEGPYRCCHPRTD-PZDPZIMISA-N
XLogP6.85
TPSA80.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.03
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile?
The IUPAC name of 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile (CID 156855745) is 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile.
What is the SMILES notation for 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile?
The canonical SMILES for 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile is CC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(CO)c1ccccc1.
What is the InChIKey of 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile?
The InChIKey is OMEGPYRCCHPRTD-PZDPZIMISA-N. The full InChI is InChI=1S/C31H30ClF2NO5/c1-18(39-25-10-6-7-13-37-25)16-38-23-12-11-20(15-35)27(30(23)34)28-26-19(2)31(17-36,21-8-4-3-5-9-21)40-24(26)14-22(33)29(28)32/h3-5,8-9,11-12,14,18-19,25,36H,6-7,10,13,16-17H2,1-2H3/t18-,19?,25-,31?/m0/s1.
What are the key properties of 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile?
2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile has a molecular weight of 570.03 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-fluoro-2-(hydroxymethyl)-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzonitrile is sourced from PubChem (CID 156855745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).