5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde

C39H43ClN2O8S — CID 129037062

About 5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde

5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde (PubChem CID 129037062) has the molecular formula C39H43ClN2O8S and a molecular weight of 735.30 g/mol. Its IUPAC name is 5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-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-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde
• PubChem CID: 129037062
• Molecular Formula: C39H43ClN2O8S
• Molecular Weight: 735.30 g/mol
• Exact Mass: 734.24
• IUPAC Name: 5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde
• SMILES: CC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(C=O)cc4Cl)c3C)c2C)C1
• InChI: InChI=1S/C39H43ClN2O8S/c1-26(44)19-39(45)12-14-42(25-39)13-7-15-48-36-11-6-10-34(28(36)3)33-9-5-8-30(27(33)2)24-50-38-18-37(31(22-43)17-35(38)40)49-23-29-16-32(21-41-20-29)51(4,46)47/h5-6,8-11,16-18,20-22,45H,7,12-15,19,23-25H2,1-4H3
• InChIKey: YUUOGONCCNWRRO-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 132.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.30
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-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-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde (CID 129037062) is 5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-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-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-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-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde is CC(=O)CC1(O)CCN(CCCOc2cccc(-c3cccc(COc4cc(OCc5cncc(S(C)(=O)=O)c5)c(C=O)cc4Cl)c3C)c2C)C1.

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

The InChIKey is YUUOGONCCNWRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClN2O8S/c1-26(44)19-39(45)12-14-42(25-39)13-7-15-48-36-11-6-10-34(28(36)3)33-9-5-8-30(27(33)2)24-50-38-18-37(31(22-43)17-35(38)40)49-23-29-16-32(21-41-20-29)51(4,46)47/h5-6,8-11,16-18,20-22,45H,7,12-15,19,23-25H2,1-4H3.

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

5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde has a molecular weight of 735.30 g/mol, XLogP of 6.58, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3-[3-[3-[3-hydroxy-3-(2-oxopropyl)pyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde is sourced from PubChem (CID 129037062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).