methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate

C30H27F2NO7 — CID 58347110

About methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate

methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate (PubChem CID 58347110) has the molecular formula C30H27F2NO7 and a molecular weight of 551.54 g/mol. Its IUPAC name is methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate
• PubChem CID: 58347110
• Molecular Formula: C30H27F2NO7
• Molecular Weight: 551.54 g/mol
• Exact Mass: 551.18
• IUPAC Name: methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H27F2NO7/c1-28(2,3)40-26(35)18-7-5-6-17(14-18)25-21(27(36)37-4)10-9-20(33-25)16-24(34)29(12-13-29)19-8-11-22-23(15-19)39-30(31,32)38-22/h5-11,14-15H,12-13,16H2,1-4H3
• InChIKey: KAJSLXSYIPSCPH-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate (CID 58347110) is methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate is COC(=O)c1ccc(CC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)OC(C)(C)C)c1.

What is the InChIKey of methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

The InChIKey is KAJSLXSYIPSCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO7/c1-28(2,3)40-26(35)18-7-5-6-17(14-18)25-21(27(36)37-4)10-9-20(33-25)16-24(34)29(12-13-29)19-8-11-22-23(15-19)39-30(31,32)38-22/h5-11,14-15H,12-13,16H2,1-4H3.

What are the key properties of methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate?

methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate has a molecular weight of 551.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 58347110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).