ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate

C32H32F2N4O9 — CID 69248255

About ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate

ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate (PubChem CID 69248255) has the molecular formula C32H32F2N4O9 and a molecular weight of 654.62 g/mol. Its IUPAC name is ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate
• PubChem CID: 69248255
• Molecular Formula: C32H32F2N4O9
• Molecular Weight: 654.62 g/mol
• Exact Mass: 654.21
• IUPAC Name: ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)N(C(=O)CCC(=O)OCC)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1
• InChI: InChI=1S/C32H32F2N4O9/c1-3-44-29(41)13-11-27(39)38(28(40)12-14-30(42)45-4-2)26-17-20(15-16-35-26)19-36-23-8-6-5-7-22(23)31(43)37-21-9-10-24-25(18-21)47-32(33,34)46-24/h5-10,15-18,36H,3-4,11-14,19H2,1-2H3,(H,37,43)
• InChIKey: AGFOXTIKGWMKRO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 162.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate (CID 69248255) is ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C(=O)CCC(=O)OCC)c1cc(CNc2ccccc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)ccn1.

What is the InChIKey of ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate?

The InChIKey is AGFOXTIKGWMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O9/c1-3-44-29(41)13-11-27(39)38(28(40)12-14-30(42)45-4-2)26-17-20(15-16-35-26)19-36-23-8-6-5-7-22(23)31(43)37-21-9-10-24-25(18-21)47-32(33,34)46-24/h5-10,15-18,36H,3-4,11-14,19H2,1-2H3,(H,37,43).

What are the key properties of ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate?

ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate has a molecular weight of 654.62 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]-(4-ethoxy-4-oxobutanoyl)amino]-4-oxobutanoate is sourced from PubChem (CID 69248255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).