[3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

C28H33ClFN2O7P — CID 118646108

About [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate

[3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (PubChem CID 118646108) has the molecular formula C28H33ClFN2O7P and a molecular weight of 595.00 g/mol. Its IUPAC name is [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
• PubChem CID: 118646108
• Molecular Formula: C28H33ClFN2O7P
• Molecular Weight: 595.00 g/mol
• Exact Mass: 594.17
• IUPAC Name: [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate
• SMILES: Cc1cc(F)ccc1Oc1cc(Cl)ccc1C(=O)Nc1ccn(C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1
• InChI: InChI=1S/C28H33ClFN2O7P/c1-17-14-19(30)9-11-22(17)38-23-15-18(29)8-10-21(23)25(34)31-20-12-13-32(24(33)16-20)28(26(2,3)4,27(5,6)7)39-40(35,36)37/h8-16H,1-7H3,(H,31,34)(H2,35,36,37)
• InChIKey: MKHBOSBBJYTOEK-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.00
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?

The IUPAC name of [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate (CID 118646108) is [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?

The canonical SMILES for [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is Cc1cc(F)ccc1Oc1cc(Cl)ccc1C(=O)Nc1ccn(C(OP(=O)(O)O)(C(C)(C)C)C(C)(C)C)c(=O)c1.

What is the InChIKey of [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?

The InChIKey is MKHBOSBBJYTOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN2O7P/c1-17-14-19(30)9-11-22(17)38-23-15-18(29)8-10-21(23)25(34)31-20-12-13-32(24(33)16-20)28(26(2,3)4,27(5,6)7)39-40(35,36)37/h8-16H,1-7H3,(H,31,34)(H2,35,36,37).

What are the key properties of [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate?

[3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate has a molecular weight of 595.00 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[4-chloro-2-(4-fluoro-2-methylphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]-2,2,4,4-tetramethylpentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 118646108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).