tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate

C60H42Cl6F3N6O16P — CID 118126627

About tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate

tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate (PubChem CID 118126627) has the molecular formula C60H42Cl6F3N6O16P and a molecular weight of 1403.71 g/mol. Its IUPAC name is tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
• PubChem CID: 118126627
• Molecular Formula: C60H42Cl6F3N6O16P
• Molecular Weight: 1403.71 g/mol
• Exact Mass: 1400.05
• IUPAC Name: tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate
• SMILES: COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1ccn(COP(=O)(OCn2ccc(NC(=O)c3cc(Cl)c(Cl)cc3Oc3ccc(F)cc3OC)cc2=O)OCn2ccc(NC(=O)c3cc(Cl)c(Cl)cc3Oc3ccc(F)cc3OC)cc2=O)c(=O)c1
• InChI: InChI=1S/C60H42Cl6F3N6O16P/c1-83-52-16-31(67)4-7-46(52)89-49-25-43(64)40(61)22-37(49)58(79)70-34-10-13-73(55(76)19-34)28-86-92(82,87-29-74-14-11-35(20-56(74)77)71-59(80)38-23-41(62)44(65)26-50(38)90-47-8-5-32(68)17-53(47)84-2)88-30-75-15-12-36(21-57(75)78)72-60(81)39-24-42(63)45(66)27-51(39)91-48-9-6-33(69)18-54(48)85-3/h4-27H,28-30H2,1-3H3,(H,70,79)(H,71,80)(H,72,81)
• InChIKey: QFNDERJUKFGJRB-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 253.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.71
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The IUPAC name of tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate (CID 118126627) is tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate.

What is the SMILES notation for tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The canonical SMILES for tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate is COc1cc(F)ccc1Oc1cc(Cl)c(Cl)cc1C(=O)Nc1ccn(COP(=O)(OCn2ccc(NC(=O)c3cc(Cl)c(Cl)cc3Oc3ccc(F)cc3OC)cc2=O)OCn2ccc(NC(=O)c3cc(Cl)c(Cl)cc3Oc3ccc(F)cc3OC)cc2=O)c(=O)c1.

What is the InChIKey of tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

The InChIKey is QFNDERJUKFGJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42Cl6F3N6O16P/c1-83-52-16-31(67)4-7-46(52)89-49-25-43(64)40(61)22-37(49)58(79)70-34-10-13-73(55(76)19-34)28-86-92(82,87-29-74-14-11-35(20-56(74)77)71-59(80)38-23-41(62)44(65)26-50(38)90-47-8-5-32(68)17-53(47)84-2)88-30-75-15-12-36(21-57(75)78)72-60(81)39-24-42(63)45(66)27-51(39)91-48-9-6-33(69)18-54(48)85-3/h4-27H,28-30H2,1-3H3,(H,70,79)(H,71,80)(H,72,81).

What are the key properties of tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate?

tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate has a molecular weight of 1403.71 g/mol, XLogP of 15.10, 24 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[4-[[4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzoyl]amino]-2-oxo-1-pyridinyl]methyl] phosphate is sourced from PubChem (CID 118126627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).