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

C30H23ClF2O5 — CID 155375201

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

5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 155375201) has the molecular formula C30H23ClF2O5 and a molecular weight of 536.96 g/mol. Its IUPAC name is 5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
• PubChem CID: 155375201
• Molecular Formula: C30H23ClF2O5
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.12
• IUPAC Name: 5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde
• SMILES: Cc1c(COc2cc(OCc3ccc(F)cc3F)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H23ClF2O5/c1-18-20(3-2-4-24(18)19-6-8-27-30(12-19)36-10-9-35-27)16-38-29-14-28(22(15-34)11-25(29)31)37-17-21-5-7-23(32)13-26(21)33/h2-8,11-15H,9-10,16-17H2,1H3
• InChIKey: WBZMQFLSXPCIRS-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	7.34
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-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde?

The IUPAC name of 5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde (CID 155375201) is 5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde.

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

The canonical SMILES for 5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde is Cc1c(COc2cc(OCc3ccc(F)cc3F)c(C=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is WBZMQFLSXPCIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2O5/c1-18-20(3-2-4-24(18)19-6-8-27-30(12-19)36-10-9-35-27)16-38-29-14-28(22(15-34)11-25(29)31)37-17-21-5-7-23(32)13-26(21)33/h2-8,11-15H,9-10,16-17H2,1H3.

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

5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 536.96 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2,4-difluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 155375201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).