4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid

C32H27NO9P+ — CID 72649326

About 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid

4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid (PubChem CID 72649326) has the molecular formula C32H27NO9P+ and a molecular weight of 600.54 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
• PubChem CID: 72649326
• Molecular Formula: C32H27NO9P+
• Molecular Weight: 600.54 g/mol
• Exact Mass: 600.14
• IUPAC Name: 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(C(=Cc3ccc(O)cc3)OP(=O)(O)O)ccc12
• InChI: InChI=1S/C32H26NO9P/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20/h4-17H,1-3H3,(H3,35,36,38,39,40)/p+1
• InChIKey: SEDUBNZDQYELMT-UHFFFAOYSA-O
• XLogP: 5.66
• TPSA: 154.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid (CID 72649326) is 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(C(=Cc3ccc(O)cc3)OP(=O)(O)O)ccc12.

What is the InChIKey of 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

The InChIKey is SEDUBNZDQYELMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H26NO9P/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20/h4-17H,1-3H3,(H3,35,36,38,39,40)/p+1.

What are the key properties of 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid?

4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid has a molecular weight of 600.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 72649326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).