5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde

C36H39ClN2O7S — CID 129020899

About 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde

5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde (PubChem CID 129020899) has the molecular formula C36H39ClN2O7S and a molecular weight of 679.24 g/mol. Its IUPAC name is 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde
• PubChem CID: 129020899
• Molecular Formula: C36H39ClN2O7S
• Molecular Weight: 679.24 g/mol
• Exact Mass: 678.22
• IUPAC Name: 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C
• InChI: InChI=1S/C36H39ClN2O7S/c1-24-27(7-4-8-31(24)32-9-5-10-34(25(32)2)44-14-6-12-39-13-11-29(41)20-39)23-46-36-17-35(28(21-40)16-33(36)37)45-22-26-15-30(19-38-18-26)47(3,42)43/h4-5,7-10,15-19,21,29,41H,6,11-14,20,22-23H2,1-3H3/t29-/m1/s1
• InChIKey: DIRCPTYPCLYBEU-GDLZYMKVSA-N
• XLogP: 6.23
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde?

The IUPAC name of 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde (CID 129020899) is 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde.

What is the SMILES notation for 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde?

The canonical SMILES for 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde is Cc1c(COc2cc(OCc3cncc(S(C)(=O)=O)c3)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CC[C@@H](O)C2)c1C.

What is the InChIKey of 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde?

The InChIKey is DIRCPTYPCLYBEU-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H39ClN2O7S/c1-24-27(7-4-8-31(24)32-9-5-10-34(25(32)2)44-14-6-12-39-13-11-29(41)20-39)23-46-36-17-35(28(21-40)16-33(36)37)45-22-26-15-30(19-38-18-26)47(3,42)43/h4-5,7-10,15-19,21,29,41H,6,11-14,20,22-23H2,1-3H3/t29-/m1/s1.

What are the key properties of 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde?

5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde has a molecular weight of 679.24 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde is sourced from PubChem (CID 129020899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).