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

C35H36Cl2N2O7S — CID 129020613

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

5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde (PubChem CID 129020613) has the molecular formula C35H36Cl2N2O7S and a molecular weight of 699.65 g/mol. Its IUPAC name is 5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde
• PubChem CID: 129020613
• Molecular Formula: C35H36Cl2N2O7S
• Molecular Weight: 699.65 g/mol
• Exact Mass: 698.16
• IUPAC Name: 5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-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(OCCCN2CCC(O)C2)c1Cl
• InChI: InChI=1S/C35H36Cl2N2O7S/c1-23-25(6-3-7-29(23)30-8-4-9-32(35(30)37)44-13-5-11-39-12-10-27(41)19-39)22-46-34-16-33(26(20-40)15-31(34)36)45-21-24-14-28(18-38-17-24)47(2,42)43/h3-4,6-9,14-18,20,27,41H,5,10-13,19,21-22H2,1-2H3
• InChIKey: CMFMLFFWPSJLPK-UHFFFAOYSA-N
• XLogP: 6.57
• 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	699.65
LogP ≤ 5	6.57
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-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde?

The IUPAC name of 5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde (CID 129020613) is 5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde.

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

The canonical SMILES for 5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-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(OCCCN2CCC(O)C2)c1Cl.

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

The InChIKey is CMFMLFFWPSJLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N2O7S/c1-23-25(6-3-7-29(23)30-8-4-9-32(35(30)37)44-13-5-11-39-12-10-27(41)19-39)22-46-34-16-33(26(20-40)15-31(34)36)45-21-24-14-28(18-38-17-24)47(2,42)43/h3-4,6-9,14-18,20,27,41H,5,10-13,19,21-22H2,1-2H3.

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

5-chloro-4-[[3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde has a molecular weight of 699.65 g/mol, XLogP of 6.57, 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-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]benzaldehyde is sourced from PubChem (CID 129020613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).