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

C25H19F2NO5 — CID 91210639

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

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde (PubChem CID 91210639) has the molecular formula C25H19F2NO5 and a molecular weight of 451.43 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]-5-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde
• PubChem CID: 91210639
• Molecular Formula: C25H19F2NO5
• Molecular Weight: 451.43 g/mol
• Exact Mass: 451.12
• IUPAC Name: 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(O)cc(C=O)c1
• InChI: InChI=1S/C25H19F2NO5/c1-14-2-4-18(28-23(14)16-8-15(13-29)9-19(30)10-16)12-22(31)24(6-7-24)17-3-5-20-21(11-17)33-25(26,27)32-20/h2-5,8-11,13,30H,6-7,12H2,1H3
• InChIKey: CRIUFMNDFNPYHJ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-5-hydroxybenzaldehyde?

The IUPAC name of 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde (CID 91210639) is 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde.

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]-5-hydroxybenzaldehyde?

The canonical SMILES for 3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cc(O)cc(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]-5-hydroxybenzaldehyde?

The InChIKey is CRIUFMNDFNPYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO5/c1-14-2-4-18(28-23(14)16-8-15(13-29)9-19(30)10-16)12-22(31)24(6-7-24)17-3-5-20-21(11-17)33-25(26,27)32-20/h2-5,8-11,13,30H,6-7,12H2,1H3.

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]-5-hydroxybenzaldehyde?

3-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-5-hydroxybenzaldehyde has a molecular weight of 451.43 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-hydroxybenzaldehyde is sourced from PubChem (CID 91210639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).