N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide

C31H38N2O4 — CID 21048049

About N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide

N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide (PubChem CID 21048049) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide
• PubChem CID: 21048049
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide
• SMILES: CCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1
• InChI: InChI=1S/C31H38N2O4/c1-7-16-32(20-22-8-10-24(11-9-22)33(35)36)29(34)28-13-12-25(37-28)18-23-19-27-26(17-21(23)2)30(3,4)14-15-31(27,5)6/h8-13,17,19H,7,14-16,18,20H2,1-6H3
• InChIKey: MOYPLHFSFCORMN-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 76.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide?

The IUPAC name of N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide (CID 21048049) is N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide.

What is the SMILES notation for N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide?

The canonical SMILES for N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide is CCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(Cc2cc3c(cc2C)C(C)(C)CCC3(C)C)o1.

What is the InChIKey of N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide?

The InChIKey is MOYPLHFSFCORMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-7-16-32(20-22-8-10-24(11-9-22)33(35)36)29(34)28-13-12-25(37-28)18-23-19-27-26(17-21(23)2)30(3,4)14-15-31(27,5)6/h8-13,17,19H,7,14-16,18,20H2,1-6H3.

What are the key properties of N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide?

N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide is sourced from PubChem (CID 21048049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).