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

C45H33Cl4N5O8 — CID 140846910

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

5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid (PubChem CID 140846910) has the molecular formula C45H33Cl4N5O8 and a molecular weight of 913.60 g/mol. Its IUPAC name is 5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid
• PubChem CID: 140846910
• Molecular Formula: C45H33Cl4N5O8
• Molecular Weight: 913.60 g/mol
• Exact Mass: 911.11
• IUPAC Name: 5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-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)NCCCO)c1
• InChI: InChI=1S/C45H33Cl4N5O8/c1-51-31-12-28(20-53-21-31)23-59-38-15-40(36(46)13-34(38)44(56)54-9-4-10-55)61-24-29-5-2-7-32(42(29)48)33-8-3-6-30(43(33)49)25-62-41-16-39(35(45(57)58)14-37(41)47)60-22-27-11-26(17-50)18-52-19-27/h2-3,5-8,11-16,18-21,55H,4,9-10,22-25H2,(H,54,56)(H,57,58)
• InChIKey: WAZYIAYUQIFDOY-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 177.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.60
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid (CID 140846910) is 5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid.

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

The canonical SMILES for 5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-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)NCCCO)c1.

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

The InChIKey is WAZYIAYUQIFDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33Cl4N5O8/c1-51-31-12-28(20-53-21-31)23-59-38-15-40(36(46)13-34(38)44(56)54-9-4-10-55)61-24-29-5-2-7-32(42(29)48)33-8-3-6-30(43(33)49)25-62-41-16-39(35(45(57)58)14-37(41)47)60-22-27-11-26(17-50)18-52-19-27/h2-3,5-8,11-16,18-21,55H,4,9-10,22-25H2,(H,54,56)(H,57,58).

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

5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid has a molecular weight of 913.60 g/mol, XLogP of 10.31, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-4-(3-hydroxypropylcarbamoyl)-5-[(5-isocyano-3-pyridinyl)methoxy]phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoic acid is sourced from PubChem (CID 140846910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).