5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C43H38ClN3O5 — CID 129019586

About 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129019586) has the molecular formula C43H38ClN3O5 and a molecular weight of 712.25 g/mol. Its IUPAC name is 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129019586
• Molecular Formula: C43H38ClN3O5
• Molecular Weight: 712.25 g/mol
• Exact Mass: 711.25
• IUPAC Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cc(C#Cc2ccccc2)cc(OCCCN2CCC(O)C2)c1
• InChI: InChI=1S/C43H38ClN3O5/c1-30-35(29-52-43-22-42(37(27-48)21-41(43)44)51-28-34-17-33(23-45)24-46-25-34)9-5-10-40(30)36-18-32(12-11-31-7-3-2-4-8-31)19-39(20-36)50-16-6-14-47-15-13-38(49)26-47/h2-5,7-10,17-22,24-25,27,38,49H,6,13-16,26,28-29H2,1H3
• InChIKey: VUQNAYLYNPJDDJ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.25
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129019586) is 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cc(C#Cc2ccccc2)cc(OCCCN2CCC(O)C2)c1.

What is the InChIKey of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is VUQNAYLYNPJDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClN3O5/c1-30-35(29-52-43-22-42(37(27-48)21-41(43)44)51-28-34-17-33(23-45)24-46-25-34)9-5-10-40(30)36-18-32(12-11-31-7-3-2-4-8-31)19-39(20-36)50-16-6-14-47-15-13-38(49)26-47/h2-5,7-10,17-22,24-25,27,38,49H,6,13-16,26,28-29H2,1H3.

What are the key properties of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 712.25 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-5-(2-phenylethynyl)phenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129019586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).