5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde

C₃₀H₂₄ClFO₅ — CID 155375219

About 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde

5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde (PubChem CID 155375219) has the molecular formula C₃₀H₂₄ClFO₅ and a molecular weight of 518.97 g/mol. Its IUPAC name is 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde
• PubChem CID: 155375219
• Molecular Formula: C₃₀H₂₄ClFO₅
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.13
• IUPAC Name: 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(OCc3ccc(F)cc3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H24ClFO5/c1-19-22(3-2-4-25(19)21-7-10-27-30(14-21)35-12-11-34-27)18-37-29-15-28(23(16-33)13-26(29)31)36-17-20-5-8-24(32)9-6-20/h2-10,13-16H,11-12,17-18H2,1H3
• InChIKey: CWEHNFSPPFVWOR-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde?

The IUPAC name of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde (CID 155375219) is 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde.

What is the SMILES notation for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde?

The canonical SMILES for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde is Cc1c(COc2cc(OCc3ccc(F)cc3)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde?

The InChIKey is CWEHNFSPPFVWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFO5/c1-19-22(3-2-4-25(19)21-7-10-27-30(14-21)35-12-11-34-27)18-37-29-15-28(23(16-33)13-26(29)31)36-17-20-5-8-24(32)9-6-20/h2-10,13-16H,11-12,17-18H2,1H3.

What are the key properties of 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde?

5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde has a molecular weight of 518.97 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(4-fluorophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 155375219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155375219 — identifiers, structure, computed properties (public domain)

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