[(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 carbamate

C30H27ClF2N2O6 — CID 156855964

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 carbamate
SMILESN#Cc1ccc(OCCO[C@H]2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](COC(N)=O)(c1ccccc1)O2
InChIInChI=1S/C30H27ClF2N2O6/c31-27-21(32)14-23-20(15-30(41-23,17-40-29(35)36)19-6-2-1-3-7-19)26(27)25-18(16-34)9-10-22(28(25)33)37-12-13-39-24-8-4-5-11-38-24/h1-3,6-7,9-10,14,24H,4-5,8,11-13,15,17H2,(H2,35,36)/t24-,30+/m0/s1
InChIKeyBPRICFGMIWCJCH-QABMSTFYSA-N
MW585.00 g/mol
LogP6.00
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 carbamate

[(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 carbamate (PubChem CID 156855964) has the molecular formula C30H27ClF2N2O6 and a molecular weight of 585.00 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 carbamate.

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 carbamate
PubChem CID156855964
Molecular FormulaC30H27ClF2N2O6
Molecular Weight585.00 g/mol
Exact Mass584.15
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 carbamate
SMILESN#Cc1ccc(OCCO[C@H]2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](COC(N)=O)(c1ccccc1)O2
InChIInChI=1S/C30H27ClF2N2O6/c31-27-21(32)14-23-20(15-30(41-23,17-40-29(35)36)19-6-2-1-3-7-19)26(27)25-18(16-34)9-10-22(28(25)33)37-12-13-39-24-8-4-5-11-38-24/h1-3,6-7,9-10,14,24H,4-5,8,11-13,15,17H2,(H2,35,36)/t24-,30+/m0/s1
InChIKeyBPRICFGMIWCJCH-QABMSTFYSA-N
XLogP6.00
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 56.00
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 carbamate?
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 carbamate (CID 156855964) 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 carbamate.
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 carbamate?
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 carbamate is N#Cc1ccc(OCCO[C@H]2CCCCO2)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](COC(N)=O)(c1ccccc1)O2.
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 carbamate?
The InChIKey is BPRICFGMIWCJCH-QABMSTFYSA-N. The full InChI is InChI=1S/C30H27ClF2N2O6/c31-27-21(32)14-23-20(15-30(41-23,17-40-29(35)36)19-6-2-1-3-7-19)26(27)25-18(16-34)9-10-22(28(25)33)37-12-13-39-24-8-4-5-11-38-24/h1-3,6-7,9-10,14,24H,4-5,8,11-13,15,17H2,(H2,35,36)/t24-,30+/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 carbamate?
[(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 carbamate has a molecular weight of 585.00 g/mol, XLogP of 6.00, 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 carbamate is sourced from PubChem (CID 156855964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).