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

C29H35NO3 — CID 21047410

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

N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047410) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
• PubChem CID: 21047410
• Molecular Formula: C29H35NO3
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.26
• IUPAC Name: N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
• SMILES: Cc1cc(C)c(O)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c1
• InChI: InChI=1S/C29H35NO3/c1-17-12-19(3)26(31)24(13-17)30-27(32)25-9-8-21(33-25)15-20-16-23-22(14-18(20)2)28(4,5)10-11-29(23,6)7/h8-9,12-14,16,31H,10-11,15H2,1-7H3,(H,30,32)
• InChIKey: ZGBIZVBXCJFLBH-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 62.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047410) is N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

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

The canonical SMILES for N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc(C)c(O)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c1.

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

The InChIKey is ZGBIZVBXCJFLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-17-12-19(3)26(31)24(13-17)30-27(32)25-9-8-21(33-25)15-20-16-23-22(14-18(20)2)28(4,5)10-11-29(23,6)7/h8-9,12-14,16,31H,10-11,15H2,1-7H3,(H,30,32).

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

N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 445.60 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).