methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate

C29H29ClF2N2O4 — CID 166068333

About methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate

methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 166068333) has the molecular formula C29H29ClF2N2O4 and a molecular weight of 543.01 g/mol. Its IUPAC name is methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
• PubChem CID: 166068333
• Molecular Formula: C29H29ClF2N2O4
• Molecular Weight: 543.01 g/mol
• Exact Mass: 542.18
• IUPAC Name: methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
• SMILES: CNC(=O)c1ccc(F)c(F)c1-c1c(Cl)ccc2c1CC(c1ccccc1)(C(NC(=O)OC)C(C)(C)C)O2
• InChI: InChI=1S/C29H29ClF2N2O4/c1-28(2,3)26(34-27(36)37-5)29(16-9-7-6-8-10-16)15-18-21(38-29)14-12-19(30)22(18)23-17(25(35)33-4)11-13-20(31)24(23)32/h6-14,26H,15H2,1-5H3,(H,33,35)(H,34,36)
• InChIKey: MYSUIXBYHTWNKZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.01
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

The IUPAC name of methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate (CID 166068333) is methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate.

What is the SMILES notation for methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

The canonical SMILES for methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate is CNC(=O)c1ccc(F)c(F)c1-c1c(Cl)ccc2c1CC(c1ccccc1)(C(NC(=O)OC)C(C)(C)C)O2.

What is the InChIKey of methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

The InChIKey is MYSUIXBYHTWNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N2O4/c1-28(2,3)26(34-27(36)37-5)29(16-9-7-6-8-10-16)15-18-21(38-29)14-12-19(30)22(18)23-17(25(35)33-4)11-13-20(31)24(23)32/h6-14,26H,15H2,1-5H3,(H,33,35)(H,34,36).

What are the key properties of methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate?

methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 543.01 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[5-chloro-4-[2,3-difluoro-6-(methylcarbamoyl)phenyl]-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 166068333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).