[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate

C30H27ClF2N2O7 — CID 156855452

IUPAC[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
SMILESN#Cc1ccc(OCCO[C@H]2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1[C@H](O)[C@@](COC(N)=O)(c1ccccc1)O2
InChIInChI=1S/C30H27ClF2N2O7/c31-26-19(32)14-21-24(28(36)30(42-21,16-41-29(35)37)18-6-2-1-3-7-18)25(26)23-17(15-34)9-10-20(27(23)33)38-12-13-40-22-8-4-5-11-39-22/h1-3,6-7,9-10,14,22,28,36H,4-5,8,11-13,16H2,(H2,35,37)/t22-,28-,30+/m0/s1
InChIKeyGFOQZZJEIDLNSM-PKIMSIDOSA-N
MW601.00 g/mol
LogP5.50
Rot. Bonds9

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

[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate (PubChem CID 156855452) has the molecular formula C30H27ClF2N2O7 and a molecular weight of 601.00 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-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate.

Molecular Properties

Compound Name[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
PubChem CID156855452
Molecular FormulaC30H27ClF2N2O7
Molecular Weight601.00 g/mol
Exact Mass600.15
IUPAC Name[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate
SMILESN#Cc1ccc(OCCO[C@H]2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1[C@H](O)[C@@](COC(N)=O)(c1ccccc1)O2
InChIInChI=1S/C30H27ClF2N2O7/c31-26-19(32)14-21-24(28(36)30(42-21,16-41-29(35)37)18-6-2-1-3-7-18)25(26)23-17(15-34)9-10-20(27(23)33)38-12-13-40-22-8-4-5-11-39-22/h1-3,6-7,9-10,14,22,28,36H,4-5,8,11-13,16H2,(H2,35,37)/t22-,28-,30+/m0/s1
InChIKeyGFOQZZJEIDLNSM-PKIMSIDOSA-N
XLogP5.50
TPSA133.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.00
LogP ≤ 55.50
H-Bond Donors ≤ 52
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-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
The IUPAC name of [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate (CID 156855452) is [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate.
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-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
The canonical SMILES for [(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate is N#Cc1ccc(OCCO[C@H]2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1[C@H](O)[C@@](COC(N)=O)(c1ccccc1)O2.
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-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
The InChIKey is GFOQZZJEIDLNSM-PKIMSIDOSA-N. The full InChI is InChI=1S/C30H27ClF2N2O7/c31-26-19(32)14-21-24(28(36)30(42-21,16-41-29(35)37)18-6-2-1-3-7-18)25(26)23-17(15-34)9-10-20(27(23)33)38-12-13-40-22-8-4-5-11-39-22/h1-3,6-7,9-10,14,22,28,36H,4-5,8,11-13,16H2,(H2,35,37)/t22-,28-,30+/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-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate?
[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate has a molecular weight of 601.00 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 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-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl carbamate is sourced from PubChem (CID 156855452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).