butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid

C40H37ClN3O4P — CID 87403620

About butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid

butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid (PubChem CID 87403620) has the molecular formula C40H37ClN3O4P and a molecular weight of 690.18 g/mol. Its IUPAC name is butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid.

Molecular Properties

• Compound Name: butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid
• PubChem CID: 87403620
• Molecular Formula: C40H37ClN3O4P
• Molecular Weight: 690.18 g/mol
• Exact Mass: 689.22
• IUPAC Name: butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid
• SMILES: CCC(C)OP(=O)(O)c1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3n2Cc2ccc(-c3ccccc3)cc2)ccc1C
• InChI: InChI=1S/C40H37ClN3O4P/c1-5-27(3)48-49(45,46)39-22-33(17-11-26(39)2)47-40-42-36-23-34(31-16-18-37-32(21-31)19-20-43(37)4)35(41)24-38(36)44(40)25-28-12-14-30(15-13-28)29-9-7-6-8-10-29/h6-24,27H,5,25H2,1-4H3,(H,45,46)
• InChIKey: GENLOUSZIOFNSM-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 78.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.18
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid?

The IUPAC name of butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid (CID 87403620) is butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid.

What is the SMILES notation for butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid?

The canonical SMILES for butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid is CCC(C)OP(=O)(O)c1cc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3n2Cc2ccc(-c3ccccc3)cc2)ccc1C.

What is the InChIKey of butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid?

The InChIKey is GENLOUSZIOFNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN3O4P/c1-5-27(3)48-49(45,46)39-22-33(17-11-26(39)2)47-40-42-36-23-34(31-16-18-37-32(21-31)19-20-43(37)4)35(41)24-38(36)44(40)25-28-12-14-30(15-13-28)29-9-7-6-8-10-29/h6-24,27H,5,25H2,1-4H3,(H,45,46).

What are the key properties of butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid?

butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid has a molecular weight of 690.18 g/mol, XLogP of 10.29, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yloxy-[5-[6-chloro-5-(1-methylindol-5-yl)-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxy-2-methylphenyl]phosphinic acid is sourced from PubChem (CID 87403620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).