4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid

C42H26Cl4N4O8 — CID 140846923

About 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid

4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid (PubChem CID 140846923) has the molecular formula C42H26Cl4N4O8 and a molecular weight of 856.50 g/mol. Its IUPAC name is 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid
• PubChem CID: 140846923
• Molecular Formula: C42H26Cl4N4O8
• Molecular Weight: 856.50 g/mol
• Exact Mass: 854.05
• IUPAC Name: 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid
• SMILES: [C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)O)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)O)c1
• InChI: InChI=1S/C42H26Cl4N4O8/c1-48-28-9-25(17-50-18-28)20-56-36-13-38(34(44)11-32(36)42(53)54)58-22-27-5-3-7-30(40(27)46)29-6-2-4-26(39(29)45)21-57-37-12-35(31(41(51)52)10-33(37)43)55-19-24-8-23(14-47)15-49-16-24/h2-13,15-18H,19-22H2,(H,51,52)(H,53,54)
• InChIKey: YZZZBFOWWLAQBE-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 165.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.50
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid?

The IUPAC name of 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid (CID 140846923) is 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid.

What is the SMILES notation for 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid?

The canonical SMILES for 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid is [C-]#[N+]c1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)O)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)O)c1.

What is the InChIKey of 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid?

The InChIKey is YZZZBFOWWLAQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26Cl4N4O8/c1-48-28-9-25(17-50-18-28)20-56-36-13-38(34(44)11-32(36)42(53)54)58-22-27-5-3-7-30(40(27)46)29-6-2-4-26(39(29)45)21-57-37-12-35(31(41(51)52)10-33(37)43)55-19-24-8-23(14-47)15-49-16-24/h2-13,15-18H,19-22H2,(H,51,52)(H,53,54).

What are the key properties of 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid?

4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid has a molecular weight of 856.50 g/mol, XLogP of 10.89, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[3-[[4-carboxy-2-chloro-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-chlorophenyl]-2-chlorophenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid is sourced from PubChem (CID 140846923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).