5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde

C32H35ClN2O5 — CID 153342975

About 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde

5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde (PubChem CID 153342975) has the molecular formula C32H35ClN2O5 and a molecular weight of 563.09 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde
• PubChem CID: 153342975
• Molecular Formula: C32H35ClN2O5
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.22
• IUPAC Name: 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCC(=O)N3)C2)c1C
• InChI: InChI=1S/C32H35ClN2O5/c1-21-23(19-40-30-17-28(37)24(18-36)16-27(30)33)6-3-7-25(21)26-8-4-9-29(22(26)2)39-15-5-13-35-14-12-32(20-35)11-10-31(38)34-32/h3-4,6-9,16-18,37H,5,10-15,19-20H2,1-2H3,(H,34,38)
• InChIKey: KFMIHERANSHTJF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde?

The IUPAC name of 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde (CID 153342975) is 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde.

What is the SMILES notation for 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde?

The canonical SMILES for 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde is Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CCC(=O)N3)C2)c1C.

What is the InChIKey of 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde?

The InChIKey is KFMIHERANSHTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2O5/c1-21-23(19-40-30-17-28(37)24(18-36)16-27(30)33)6-3-7-25(21)26-8-4-9-29(22(26)2)39-15-5-13-35-14-12-32(20-35)11-10-31(38)34-32/h3-4,6-9,16-18,37H,5,10-15,19-20H2,1-2H3,(H,34,38).

What are the key properties of 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde?

5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde has a molecular weight of 563.09 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-hydroxy-4-[[2-methyl-3-[2-methyl-3-[3-(2-oxo-1,7-diazaspiro[4.4]nonan-7-yl)propoxy]phenyl]phenyl]methoxy]benzaldehyde is sourced from PubChem (CID 153342975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).