2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid

C37H29F3N4O5P+ — CID 162450223

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid (PubChem CID 162450223) has the molecular formula C37H29F3N4O5P+ and a molecular weight of 697.63 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid
• PubChem CID: 162450223
• Molecular Formula: C37H29F3N4O5P+
• Molecular Weight: 697.63 g/mol
• Exact Mass: 697.18
• IUPAC Name: 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid
• SMILES: COCOC(C#N)(C#N)c1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCC4)ccc32)c1F
• InChI: InChI=1S/C37H28F3N4O5P/c1-48-21-49-37(19-41,20-42)32-33(38)30(31(36(45)46)34(39)35(32)40)29-25-11-9-22(43-13-5-14-43)17-27(25)50(47,24-7-3-2-4-8-24)28-18-23(10-12-26(28)29)44-15-6-16-44/h2-4,7-12,17-18H,5-6,13-16,21H2,1H3/p+1
• InChIKey: ZYPRWRILCKYHMC-UHFFFAOYSA-O
• XLogP: 5.32
• TPSA: 126.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid?

The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid (CID 162450223) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid.

What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid?

The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid is COCOC(C#N)(C#N)c1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3P(=O)(c3ccccc3)c3cc(N4CCC4)ccc32)c1F.

What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid?

The InChIKey is ZYPRWRILCKYHMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H28F3N4O5P/c1-48-21-49-37(19-41,20-42)32-33(38)30(31(36(45)46)34(39)35(32)40)29-25-11-9-22(43-13-5-14-43)17-27(25)50(47,24-7-3-2-4-8-24)28-18-23(10-12-26(28)29)44-15-6-16-44/h2-4,7-12,17-18H,5-6,13-16,21H2,1H3/p+1.

What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid?

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid has a molecular weight of 697.63 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phenylacridophosphin-10-yl]-4-[dicyano(methoxymethoxy)methyl]-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 162450223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).