N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C29H33N3O8 — CID 21047595

About N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047595) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
• PubChem CID: 21047595
• Molecular Formula: C29H33N3O8
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.23
• IUPAC Name: N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
• SMILES: COc1cc(OC)c([N+](=O)[O-])c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c1[N+](=O)[O-]
• InChI: InChI=1S/C29H33N3O8/c1-16-12-19-20(29(4,5)11-10-28(19,2)3)14-17(16)13-18-8-9-21(40-18)27(33)30-24-25(31(34)35)22(38-6)15-23(39-7)26(24)32(36)37/h8-9,12,14-15H,10-11,13H2,1-7H3,(H,30,33)
• InChIKey: NSJHNWVYKQGKID-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 146.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047595) is N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is COc1cc(OC)c([N+](=O)[O-])c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c1[N+](=O)[O-].

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

The InChIKey is NSJHNWVYKQGKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-16-12-19-20(29(4,5)11-10-28(19,2)3)14-17(16)13-18-8-9-21(40-18)27(33)30-24-25(31(34)35)22(38-6)15-23(39-7)26(24)32(36)37/h8-9,12,14-15H,10-11,13H2,1-7H3,(H,30,33).

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

N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).