[2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate

C38H34N4O6 — CID 139881973

About [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate

[2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate (PubChem CID 139881973) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
• PubChem CID: 139881973
• Molecular Formula: C38H34N4O6
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.25
• IUPAC Name: [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(COc1ccc(N(C(=O)c3cccnc3)C(=O)c3cccnc3)cc1)O2
• InChI: InChI=1S/C38H34N4O6/c1-24-25(2)34-32(26(3)33(24)47-37(45)29-10-7-19-41-22-29)15-16-38(4,48-34)23-46-31-13-11-30(12-14-31)42(35(43)27-8-5-17-39-20-27)36(44)28-9-6-18-40-21-28/h5-14,17-22H,15-16,23H2,1-4H3
• InChIKey: MRCJFBOLLIWCGF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 120.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The IUPAC name of [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate (CID 139881973) is [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate.

What is the SMILES notation for [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The canonical SMILES for [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate is Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(COc1ccc(N(C(=O)c3cccnc3)C(=O)c3cccnc3)cc1)O2.

What is the InChIKey of [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

The InChIKey is MRCJFBOLLIWCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6/c1-24-25(2)34-32(26(3)33(24)47-37(45)29-10-7-19-41-22-29)15-16-38(4,48-34)23-46-31-13-11-30(12-14-31)42(35(43)27-8-5-17-39-20-27)36(44)28-9-6-18-40-21-28/h5-14,17-22H,15-16,23H2,1-4H3.

What are the key properties of [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate?

[2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate has a molecular weight of 642.71 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate is sourced from PubChem (CID 139881973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).