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

C35H37ClF2N2O7 — CID 156855704

IUPAC[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCO[C@H]1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCO[C@H]3CCCCO3)c2F)O[C@]1(COC(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C35H37ClF2N2O7/c1-34(2,3)40-33(41)46-20-35(22-10-6-5-7-11-22)32(42-4)28-25(47-35)18-23(37)30(36)29(28)27-21(19-39)13-14-24(31(27)38)43-16-17-45-26-12-8-9-15-44-26/h5-7,10-11,13-14,18,26,32H,8-9,12,15-17,20H2,1-4H3,(H,40,41)/t26-,32-,35+/m0/s1
InChIKeyRBGUGWAXOHOSIS-GFPVVPEVSA-N
MW671.14 g/mol
LogP7.58
Rot. Bonds10

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

[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 156855704) has the molecular formula C35H37ClF2N2O7 and a molecular weight of 671.14 g/mol. Its IUPAC name is [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
PubChem CID156855704
Molecular FormulaC35H37ClF2N2O7
Molecular Weight671.14 g/mol
Exact Mass670.23
IUPAC Name[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCO[C@H]1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCO[C@H]3CCCCO3)c2F)O[C@]1(COC(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C35H37ClF2N2O7/c1-34(2,3)40-33(41)46-20-35(22-10-6-5-7-11-22)32(42-4)28-25(47-35)18-23(37)30(36)29(28)27-21(19-39)13-14-24(31(27)38)43-16-17-45-26-12-8-9-15-44-26/h5-7,10-11,13-14,18,26,32H,8-9,12,15-17,20H2,1-4H3,(H,40,41)/t26-,32-,35+/m0/s1
InChIKeyRBGUGWAXOHOSIS-GFPVVPEVSA-N
XLogP7.58
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 156855704) is [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is CO[C@H]1c2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCO[C@H]3CCCCO3)c2F)O[C@]1(COC(=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is RBGUGWAXOHOSIS-GFPVVPEVSA-N. The full InChI is InChI=1S/C35H37ClF2N2O7/c1-34(2,3)40-33(41)46-20-35(22-10-6-5-7-11-22)32(42-4)28-25(47-35)18-23(37)30(36)29(28)27-21(19-39)13-14-24(31(27)38)43-16-17-45-26-12-8-9-15-44-26/h5-7,10-11,13-14,18,26,32H,8-9,12,15-17,20H2,1-4H3,(H,40,41)/t26-,32-,35+/m0/s1.
What are the key properties of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 671.14 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-methoxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156855704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).