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

C28H25ClF2N2O4 — CID 156855919

IUPAC[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(COC(=O)NC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H25ClF2N2O4/c1-27(2,3)33-26(34)36-15-28(17-8-6-5-7-9-17)13-18-21(37-28)12-19(30)24(29)23(18)22-16(14-32)10-11-20(35-4)25(22)31/h5-12H,13,15H2,1-4H3,(H,33,34)
InChIKeyPQNMRDJELDHNBY-UHFFFAOYSA-N
MW526.97 g/mol
LogP6.52
Rot. Bonds5

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

[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 156855919) has the molecular formula C28H25ClF2N2O4 and a molecular weight of 526.97 g/mol. Its IUPAC name is [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
PubChem CID156855919
Molecular FormulaC28H25ClF2N2O4
Molecular Weight526.97 g/mol
Exact Mass526.15
IUPAC Name[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(COC(=O)NC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H25ClF2N2O4/c1-27(2,3)33-26(34)36-15-28(17-8-6-5-7-9-17)13-18-21(37-28)12-19(30)24(29)23(18)22-16(14-32)10-11-20(35-4)25(22)31/h5-12H,13,15H2,1-4H3,(H,33,34)
InChIKeyPQNMRDJELDHNBY-UHFFFAOYSA-N
XLogP6.52
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.97
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 156855919) is [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-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-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is COc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(COC(=O)NC(C)(C)C)(c2ccccc2)O3)c1F.
What is the InChIKey of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is PQNMRDJELDHNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N2O4/c1-27(2,3)33-26(34)36-15-28(17-8-6-5-7-9-17)13-18-21(37-28)12-19(30)24(29)23(18)22-16(14-32)10-11-20(35-4)25(22)31/h5-12H,13,15H2,1-4H3,(H,33,34).
What are the key properties of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 526.97 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156855919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).