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

C34H35ClF2N2O6 — CID 156855449

IUPAC[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCO[C@H]3CCCCO3)c2F)O1
InChIInChI=1S/C34H35ClF2N2O6/c1-33(2,3)39-32(40)44-20-34(22-9-5-4-6-10-22)18-23-26(45-34)17-24(36)30(35)29(23)28-21(19-38)12-13-25(31(28)37)41-15-16-43-27-11-7-8-14-42-27/h4-6,9-10,12-13,17,27H,7-8,11,14-16,18,20H2,1-3H3,(H,39,40)/t27-,34+/m0/s1
InChIKeyHRWFZQPLLWMEFJ-NDOVKIIASA-N
MW641.11 g/mol
LogP7.43
Rot. Bonds9

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

[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 156855449) has the molecular formula C34H35ClF2N2O6 and a molecular weight of 641.11 g/mol. Its IUPAC name is [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
PubChem CID156855449
Molecular FormulaC34H35ClF2N2O6
Molecular Weight641.11 g/mol
Exact Mass640.22
IUPAC Name[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCO[C@H]3CCCCO3)c2F)O1
InChIInChI=1S/C34H35ClF2N2O6/c1-33(2,3)39-32(40)44-20-34(22-9-5-4-6-10-22)18-23-26(45-34)17-24(36)30(35)29(23)28-21(19-38)12-13-25(31(28)37)41-15-16-43-27-11-7-8-14-42-27/h4-6,9-10,12-13,17,27H,7-8,11,14-16,18,20H2,1-3H3,(H,39,40)/t27-,34+/m0/s1
InChIKeyHRWFZQPLLWMEFJ-NDOVKIIASA-N
XLogP7.43
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.11
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 156855449) is [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OC[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2-c2c(C#N)ccc(OCCO[C@H]3CCCCO3)c2F)O1.
What is the InChIKey of [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is HRWFZQPLLWMEFJ-NDOVKIIASA-N. The full InChI is InChI=1S/C34H35ClF2N2O6/c1-33(2,3)39-32(40)44-20-34(22-9-5-4-6-10-22)18-23-26(45-34)17-24(36)30(35)29(23)28-21(19-38)12-13-25(31(28)37)41-15-16-43-27-11-7-8-14-42-27/h4-6,9-10,12-13,17,27H,7-8,11,14-16,18,20H2,1-3H3,(H,39,40)/t27-,34+/m0/s1.
What are the key properties of [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 641.11 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156855449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).