3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde

C25H19F2NO4 — CID 58347115

About 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde (PubChem CID 58347115) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde
• PubChem CID: 58347115
• Molecular Formula: C25H19F2NO4
• Molecular Weight: 435.43 g/mol
• Exact Mass: 435.13
• IUPAC Name: 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C=O)c1
• InChI: InChI=1S/C25H19F2NO4/c1-15-5-7-19(28-23(15)17-4-2-3-16(11-17)14-29)13-22(30)24(9-10-24)18-6-8-20-21(12-18)32-25(26,27)31-20/h2-8,11-12,14H,9-10,13H2,1H3
• InChIKey: RTORQQLQWCDKKX-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.43
LogP ≤ 5	5.03
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 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde?

The IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde (CID 58347115) is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde.

What is the SMILES notation for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde?

The canonical SMILES for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C=O)c1.

What is the InChIKey of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde?

The InChIKey is RTORQQLQWCDKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-15-5-7-19(28-23(15)17-4-2-3-16(11-17)14-29)13-22(30)24(9-10-24)18-6-8-20-21(12-18)32-25(26,27)31-20/h2-8,11-12,14H,9-10,13H2,1H3.

What are the key properties of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde?

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde has a molecular weight of 435.43 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 58347115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).