1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione

C35H27F2NO9 — CID 144689327

About 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione (PubChem CID 144689327) has the molecular formula C35H27F2NO9 and a molecular weight of 643.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione
• PubChem CID: 144689327
• Molecular Formula: C35H27F2NO9
• Molecular Weight: 643.60 g/mol
• Exact Mass: 643.17
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione
• SMILES: Cc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3c(c2)OCO3)nc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C35H27F2NO9/c1-20-6-15-33(38-34(20)28(42)12-10-26(40)22-8-14-30-32(17-22)47-35(36,37)46-30)43-18-23-4-2-3-5-24(23)27(41)11-9-25(39)21-7-13-29-31(16-21)45-19-44-29/h2-8,13-17H,9-12,18-19H2,1H3
• InChIKey: SUOSMDPBCDUDIU-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 127.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.60
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione (CID 144689327) is 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione is Cc1ccc(OCc2ccccc2C(=O)CCC(=O)c2ccc3c(c2)OCO3)nc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione?

The InChIKey is SUOSMDPBCDUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F2NO9/c1-20-6-15-33(38-34(20)28(42)12-10-26(40)22-8-14-30-32(17-22)47-35(36,37)46-30)43-18-23-4-2-3-5-24(23)27(41)11-9-25(39)21-7-13-29-31(16-21)45-19-44-29/h2-8,13-17H,9-12,18-19H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione?

1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione has a molecular weight of 643.60 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-[2-[[6-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]butane-1,4-dione is sourced from PubChem (CID 144689327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).