5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide

C31H33NO3 — CID 21045885

About 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide

5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide (PubChem CID 21045885) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
• PubChem CID: 21045885
• Molecular Formula: C31H33NO3
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.25
• IUPAC Name: 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
• SMILES: Cc1c(C)c(C)c(Cc2ccc(C(=O)NCCc3ccccc3Oc3ccccc3)o2)c(C)c1C
• InChI: InChI=1S/C31H33NO3/c1-20-21(2)23(4)28(24(5)22(20)3)19-27-15-16-30(35-27)31(33)32-18-17-25-11-9-10-14-29(25)34-26-12-7-6-8-13-26/h6-16H,17-19H2,1-5H3,(H,32,33)
• InChIKey: TVYVFTGBBSENKC-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 51.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide?

The IUPAC name of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide (CID 21045885) is 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide.

What is the SMILES notation for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide?

The canonical SMILES for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide is Cc1c(C)c(C)c(Cc2ccc(C(=O)NCCc3ccccc3Oc3ccccc3)o2)c(C)c1C.

What is the InChIKey of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide?

The InChIKey is TVYVFTGBBSENKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3/c1-20-21(2)23(4)28(24(5)22(20)3)19-27-15-16-30(35-27)31(33)32-18-17-25-11-9-10-14-29(25)34-26-12-7-6-8-13-26/h6-16H,17-19H2,1-5H3,(H,32,33).

What are the key properties of 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide?

5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,3,4,5,6-pentamethylphenyl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide is sourced from PubChem (CID 21045885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).