[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

C36H39ClF2N2O6 — CID 156855633

IUPAC[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(COC(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C36H39ClF2N2O6/c1-21(46-28-13-9-10-16-43-28)19-44-26-15-14-23(18-40)30(33(26)39)31-29-22(2)36(24-11-7-6-8-12-24,20-45-34(42)41-35(3,4)5)47-27(29)17-25(38)32(31)37/h6-8,11-12,14-15,17,21-22,28H,9-10,13,16,19-20H2,1-5H3,(H,41,42)/t21-,22?,28-,36?/m0/s1
InChIKeyBXFWGMULJAWPSI-LNTXQBBFSA-N
MW669.16 g/mol
LogP8.38
Rot. Bonds9

About [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate

[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 156855633) has the molecular formula C36H39ClF2N2O6 and a molecular weight of 669.16 g/mol. Its IUPAC name is [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
PubChem CID156855633
Molecular FormulaC36H39ClF2N2O6
Molecular Weight669.16 g/mol
Exact Mass668.25
IUPAC Name[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(COC(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C36H39ClF2N2O6/c1-21(46-28-13-9-10-16-43-28)19-44-26-15-14-23(18-40)30(33(26)39)31-29-22(2)36(24-11-7-6-8-12-24,20-45-34(42)41-35(3,4)5)47-27(29)17-25(38)32(31)37/h6-8,11-12,14-15,17,21-22,28H,9-10,13,16,19-20H2,1-5H3,(H,41,42)/t21-,22?,28-,36?/m0/s1
InChIKeyBXFWGMULJAWPSI-LNTXQBBFSA-N
XLogP8.38
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.16
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 156855633) is [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is CC1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(COC(=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is BXFWGMULJAWPSI-LNTXQBBFSA-N. The full InChI is InChI=1S/C36H39ClF2N2O6/c1-21(46-28-13-9-10-16-43-28)19-44-26-15-14-23(18-40)30(33(26)39)31-29-22(2)36(24-11-7-6-8-12-24,20-45-34(42)41-35(3,4)5)47-27(29)17-25(38)32(31)37/h6-8,11-12,14-15,17,21-22,28H,9-10,13,16,19-20H2,1-5H3,(H,41,42)/t21-,22?,28-,36?/m0/s1.
What are the key properties of [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
[5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 669.16 g/mol, XLogP of 8.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[6-cyano-2-fluoro-3-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]phenyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156855633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).