2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one

C26H23F2NO4 — CID 157310071

About 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one

2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one (PubChem CID 157310071) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one
• PubChem CID: 157310071
• Molecular Formula: C26H23F2NO4
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.16
• IUPAC Name: 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one
• SMILES: CC1=CCC(=O)C(c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc(C)c2C)=C1
• InChI: InChI=1S/C26H23F2NO4/c1-14-4-6-20(30)19(10-14)24-16(3)15(2)11-18(29-24)13-23(31)25(8-9-25)17-5-7-21-22(12-17)33-26(27,28)32-21/h4-5,7,10-12H,6,8-9,13H2,1-3H3
• InChIKey: NDNQASPGWMVJCG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one?

The IUPAC name of 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one (CID 157310071) is 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one is CC1=CCC(=O)C(c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc(C)c2C)=C1.

What is the InChIKey of 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one?

The InChIKey is NDNQASPGWMVJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-14-4-6-20(30)19(10-14)24-16(3)15(2)11-18(29-24)13-23(31)25(8-9-25)17-5-7-21-22(12-17)33-26(27,28)32-21/h4-5,7,10-12H,6,8-9,13H2,1-3H3.

What are the key properties of 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one?

2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one has a molecular weight of 451.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3,4-dimethyl-2-pyridinyl]-4-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 157310071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).