2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde

C37H39ClN2O7S — CID 129046264

About 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde

2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde (PubChem CID 129046264) has the molecular formula C37H39ClN2O7S and a molecular weight of 691.25 g/mol. Its IUPAC name is 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde
• PubChem CID: 129046264
• Molecular Formula: C37H39ClN2O7S
• Molecular Weight: 691.25 g/mol
• Exact Mass: 690.22
• IUPAC Name: 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde
• SMILES: Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OC(CC=O)CO2
• InChI: InChI=1S/C37H39ClN2O7S/c1-25-28(7-6-8-32(25)27-9-10-34-37(17-27)47-30(11-14-41)24-46-34)23-45-36-18-35(29(16-33(36)38)21-40-12-4-3-5-13-40)44-22-26-15-31(20-39-19-26)48(2,42)43/h6-10,14-20,30H,3-5,11-13,21-24H2,1-2H3
• InChIKey: WYZLLPMLKINFSO-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 104.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.25
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde?

The IUPAC name of 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde (CID 129046264) is 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde.

What is the SMILES notation for 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde?

The canonical SMILES for 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde is Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(CN3CCCCC3)cc2Cl)cccc1-c1ccc2c(c1)OC(CC=O)CO2.

What is the InChIKey of 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde?

The InChIKey is WYZLLPMLKINFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN2O7S/c1-25-28(7-6-8-32(25)27-9-10-34-37(17-27)47-30(11-14-41)24-46-34)23-45-36-18-35(29(16-33(36)38)21-40-12-4-3-5-13-40)44-22-26-15-31(20-39-19-26)48(2,42)43/h6-10,14-20,30H,3-5,11-13,21-24H2,1-2H3.

What are the key properties of 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde?

2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde has a molecular weight of 691.25 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[[2-chloro-5-[(5-methylsulfonyl-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]acetaldehyde is sourced from PubChem (CID 129046264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).