[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

C₂₁H₂₅N₂O₁₀P — CID 90994841

About [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid

[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 90994841) has the molecular formula C₂₁H₂₅N₂O₁₀P and a molecular weight of 496.41 g/mol. Its IUPAC name is [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

• Compound Name: [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
• PubChem CID: 90994841
• Molecular Formula: C₂₁H₂₅N₂O₁₀P
• Molecular Weight: 496.41 g/mol
• Exact Mass: 496.12
• IUPAC Name: [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
• SMILES: COC(=O)C(CCP(=O)(O)C(O)c1ccc(OC)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H25N2O10P/c1-31-18-9-8-15(12-17(18)23(27)28)20(25)34(29,30)11-10-16(19(24)32-2)22-21(26)33-13-14-6-4-3-5-7-14/h3-9,12,16,20,25H,10-11,13H2,1-2H3,(H,22,26)(H,29,30)
• InChIKey: PSLXBUNCIAWBBA-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The IUPAC name of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid (CID 90994841) is [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid.

What is the SMILES notation for [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The canonical SMILES for [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is COC(=O)C(CCP(=O)(O)C(O)c1ccc(OC)c([N+](=O)[O-])c1)NC(=O)OCc1ccccc1.

What is the InChIKey of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

The InChIKey is PSLXBUNCIAWBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O10P/c1-31-18-9-8-15(12-17(18)23(27)28)20(25)34(29,30)11-10-16(19(24)32-2)22-21(26)33-13-14-6-4-3-5-7-14/h3-9,12,16,20,25H,10-11,13H2,1-2H3,(H,22,26)(H,29,30).

What are the key properties of [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid?

[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 496.41 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 90994841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90994841 — identifiers, structure, computed properties (public domain)

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