N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide

C36H50N2O5 — CID 14028667

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide (PubChem CID 14028667) has the molecular formula C36H50N2O5 and a molecular weight of 590.81 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
• PubChem CID: 14028667
• Molecular Formula: C36H50N2O5
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.37
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(OCC(=O)NC(C)C)c3ccccc3c2O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C36H50N2O5/c1-9-35(5,6)25-17-18-30(29(21-25)36(7,8)10-2)42-20-14-13-19-37-34(41)28-22-31(43-23-32(39)38-24(3)4)26-15-11-12-16-27(26)33(28)40/h11-12,15-18,21-22,24,40H,9-10,13-14,19-20,23H2,1-8H3,(H,37,41)(H,38,39)
• InChIKey: QAZVALXFVCOJLJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide (CID 14028667) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(OCC(=O)NC(C)C)c3ccccc3c2O)c(C(C)(C)CC)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide?

The InChIKey is QAZVALXFVCOJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O5/c1-9-35(5,6)25-17-18-30(29(21-25)36(7,8)10-2)42-20-14-13-19-37-34(41)28-22-31(43-23-32(39)38-24(3)4)26-15-11-12-16-27(26)33(28)40/h11-12,15-18,21-22,24,40H,9-10,13-14,19-20,23H2,1-8H3,(H,37,41)(H,38,39).

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 7.41, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 14028667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).