3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile

C37H37ClN2O5 — CID 129019745

About 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile

3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile (PubChem CID 129019745) has the molecular formula C37H37ClN2O5 and a molecular weight of 625.17 g/mol. Its IUPAC name is 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile
• PubChem CID: 129019745
• Molecular Formula: C37H37ClN2O5
• Molecular Weight: 625.17 g/mol
• Exact Mass: 624.24
• IUPAC Name: 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CCOCC2)c1C
• InChI: InChI=1S/C37H37ClN2O5/c1-26-30(25-45-37-21-36(31(23-41)20-34(37)38)44-24-29-8-3-7-28(19-29)22-39)9-4-10-32(26)33-11-5-12-35(27(33)2)43-16-6-13-40-14-17-42-18-15-40/h3-5,7-12,19-21,23H,6,13-18,24-25H2,1-2H3
• InChIKey: SMHMAVSRCOBHML-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 81.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile?

The IUPAC name of 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile (CID 129019745) is 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile?

The canonical SMILES for 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CCOCC2)c1C.

What is the InChIKey of 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile?

The InChIKey is SMHMAVSRCOBHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN2O5/c1-26-30(25-45-37-21-36(31(23-41)20-34(37)38)44-24-29-8-3-7-28(19-29)22-39)9-4-10-32(26)33-11-5-12-35(27(33)2)43-16-6-13-40-14-17-42-18-15-40/h3-5,7-12,19-21,23H,6,13-18,24-25H2,1-2H3.

What are the key properties of 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile?

3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile has a molecular weight of 625.17 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-chloro-2-formyl-5-[[2-methyl-3-[2-methyl-3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 129019745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).