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

C36H36ClN3O5 — CID 129037135

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

5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129037135) has the molecular formula C36H36ClN3O5 and a molecular weight of 626.15 g/mol. Its IUPAC name is 5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 129037135
• Molecular Formula: C36H36ClN3O5
• Molecular Weight: 626.15 g/mol
• Exact Mass: 625.23
• IUPAC Name: 5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@H](O)C2)c1C
• InChI: InChI=1S/C36H36ClN3O5/c1-24-28(23-45-36-16-35(29(21-41)15-33(36)37)44-22-27-14-26(17-38)18-39-19-27)6-3-7-31(24)32-8-4-9-34(25(32)2)43-13-5-11-40-12-10-30(42)20-40/h3-4,6-9,14-16,18-19,21,30,42H,5,10-13,20,22-23H2,1-2H3/t30-/m0/s1
• InChIKey: UKKYQVIMPNTOHH-PMERELPUSA-N
• XLogP: 6.70
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.15
LogP ≤ 5	6.70
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'}

Frequently Asked Questions

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

The IUPAC name of 5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 129037135) is 5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@H](O)C2)c1C.

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

The InChIKey is UKKYQVIMPNTOHH-PMERELPUSA-N. The full InChI is InChI=1S/C36H36ClN3O5/c1-24-28(23-45-36-16-35(29(21-41)15-33(36)37)44-22-27-14-26(17-38)18-39-19-27)6-3-7-31(24)32-8-4-9-34(25(32)2)43-13-5-11-40-12-10-30(42)20-40/h3-4,6-9,14-16,18-19,21,30,42H,5,10-13,20,22-23H2,1-2H3/t30-/m0/s1.

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

5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 626.15 g/mol, XLogP of 6.70, 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-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129037135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).