methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate

C42H34F4N3O6P — CID 167505015

About methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate

methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate (PubChem CID 167505015) has the molecular formula C42H34F4N3O6P and a molecular weight of 783.72 g/mol. Its IUPAC name is methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate
• PubChem CID: 167505015
• Molecular Formula: C42H34F4N3O6P
• Molecular Weight: 783.72 g/mol
• Exact Mass: 783.21
• IUPAC Name: methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate
• SMILES: COC(=O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5c(ccn5P(=O)(OCc5ccccc5)OCc5ccccc5)c4F)ccc3F)[nH]2)c1F
• InChI: InChI=1S/C42H34F4N3O6P/c1-52-38(50)18-15-29-13-8-14-30(39(29)45)21-31-24-47-42(48-31)34-22-32(16-17-35(34)43)55-41-36(44)23-37-33(40(41)46)19-20-49(37)56(51,53-25-27-9-4-2-5-10-27)54-26-28-11-6-3-7-12-28/h2-14,16-17,19-20,22-24H,15,18,21,25-26H2,1H3,(H,47,48)
• InChIKey: ZVLDGFKENOEONX-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.72
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate?

The IUPAC name of methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate (CID 167505015) is methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate.

What is the SMILES notation for methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate?

The canonical SMILES for methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate is COC(=O)CCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5c(ccn5P(=O)(OCc5ccccc5)OCc5ccccc5)c4F)ccc3F)[nH]2)c1F.

What is the InChIKey of methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate?

The InChIKey is ZVLDGFKENOEONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F4N3O6P/c1-52-38(50)18-15-29-13-8-14-30(39(29)45)21-31-24-47-42(48-31)34-22-32(16-17-35(34)43)55-41-36(44)23-37-33(40(41)46)19-20-49(37)56(51,53-25-27-9-4-2-5-10-27)54-26-28-11-6-3-7-12-28/h2-14,16-17,19-20,22-24H,15,18,21,25-26H2,1H3,(H,47,48).

What are the key properties of methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate?

methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate has a molecular weight of 783.72 g/mol, XLogP of 10.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[[2-[5-[1-bis(phenylmethoxy)phosphoryl-4,6-difluoroindol-5-yl]oxy-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propanoate is sourced from PubChem (CID 167505015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).