5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide

C29H34N2O3 — CID 21045872

About 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide

5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide (PubChem CID 21045872) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide
• PubChem CID: 21045872
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide
• SMILES: C=CCC(NC(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1)c1ccncc1
• InChI: InChI=1S/C29H34N2O3/c1-7-8-25(21-12-15-30-16-13-21)31-28(32)26-10-9-22(33-26)17-24-18(2)19(3)27-23(20(24)4)11-14-29(5,6)34-27/h7,9-10,12-13,15-16,25H,1,8,11,14,17H2,2-6H3,(H,31,32)
• InChIKey: KTVRSZDWYFOEPO-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide?

The IUPAC name of 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide (CID 21045872) is 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide.

What is the SMILES notation for 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide?

The canonical SMILES for 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide is C=CCC(NC(=O)c1ccc(Cc2c(C)c(C)c3c(c2C)CCC(C)(C)O3)o1)c1ccncc1.

What is the InChIKey of 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide?

The InChIKey is KTVRSZDWYFOEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-7-8-25(21-12-15-30-16-13-21)31-28(32)26-10-9-22(33-26)17-24-18(2)19(3)27-23(20(24)4)11-14-29(5,6)34-27/h7,9-10,12-13,15-16,25H,1,8,11,14,17H2,2-6H3,(H,31,32).

What are the key properties of 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide?

5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)methyl]-N-(1-pyridin-4-ylbut-3-enyl)furan-2-carboxamide is sourced from PubChem (CID 21045872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).