[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

C16H20NO7P — CID 22673715

About [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid

[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (PubChem CID 22673715) has the molecular formula C16H20NO7P and a molecular weight of 369.31 g/mol. Its IUPAC name is [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
• PubChem CID: 22673715
• Molecular Formula: C16H20NO7P
• Molecular Weight: 369.31 g/mol
• Exact Mass: 369.10
• IUPAC Name: [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid
• SMILES: CC(CC(O)(O)C1C(=O)C=CC=C1NP(=O)(O)O)c1ccc(O)cc1
• InChI: InChI=1S/C16H20NO7P/c1-10(11-5-7-12(18)8-6-11)9-16(20,21)15-13(17-25(22,23)24)3-2-4-14(15)19/h2-8,10,15,18,20-21H,9H2,1H3,(H3,17,22,23,24)
• InChIKey: XITZMMZATSDAFJ-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 147.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.31
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?

The IUPAC name of [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid (CID 22673715) is [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid.

What is the SMILES notation for [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?

The canonical SMILES for [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is CC(CC(O)(O)C1C(=O)C=CC=C1NP(=O)(O)O)c1ccc(O)cc1.

What is the InChIKey of [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?

The InChIKey is XITZMMZATSDAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO7P/c1-10(11-5-7-12(18)8-6-11)9-16(20,21)15-13(17-25(22,23)24)3-2-4-14(15)19/h2-8,10,15,18,20-21H,9H2,1H3,(H3,17,22,23,24).

What are the key properties of [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid?

[[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid has a molecular weight of 369.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[1,1-dihydroxy-3-(4-hydroxyphenyl)butyl]-5-oxocyclohexa-1,3-dien-1-yl]amino]phosphonic acid is sourced from PubChem (CID 22673715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).