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

C28H26ClFN2O4 — CID 156855821

IUPAC[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)ccc3c2CC(COC(=O)NC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H26ClFN2O4/c1-27(2,3)32-26(33)35-16-28(18-8-6-5-7-9-18)14-19-21(36-28)13-11-20(29)24(19)23-17(15-31)10-12-22(34-4)25(23)30/h5-13H,14,16H2,1-4H3,(H,32,33)
InChIKeyCRCOPHJUAXBQGY-UHFFFAOYSA-N
MW508.98 g/mol
LogP6.38
Rot. Bonds5

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

[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (PubChem CID 156855821) has the molecular formula C28H26ClFN2O4 and a molecular weight of 508.98 g/mol. Its IUPAC name is [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
PubChem CID156855821
Molecular FormulaC28H26ClFN2O4
Molecular Weight508.98 g/mol
Exact Mass508.16
IUPAC Name[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
SMILESCOc1ccc(C#N)c(-c2c(Cl)ccc3c2CC(COC(=O)NC(C)(C)C)(c2ccccc2)O3)c1F
InChIInChI=1S/C28H26ClFN2O4/c1-27(2,3)32-26(33)35-16-28(18-8-6-5-7-9-18)14-19-21(36-28)13-11-20(29)24(19)23-17(15-31)10-12-22(34-4)25(23)30/h5-13H,14,16H2,1-4H3,(H,32,33)
InChIKeyCRCOPHJUAXBQGY-UHFFFAOYSA-N
XLogP6.38
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 56.38
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)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate (CID 156855821) is [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-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)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is COc1ccc(C#N)c(-c2c(Cl)ccc3c2CC(COC(=O)NC(C)(C)C)(c2ccccc2)O3)c1F.
What is the InChIKey of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
The InChIKey is CRCOPHJUAXBQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O4/c1-27(2,3)32-26(33)35-16-28(18-8-6-5-7-9-18)14-19-21(36-28)13-11-20(29)24(19)23-17(15-31)10-12-22(34-4)25(23)30/h5-13H,14,16H2,1-4H3,(H,32,33).
What are the key properties of [5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate?
[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate has a molecular weight of 508.98 g/mol, XLogP of 6.38, 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)-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 156855821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).