ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate

C35H36N2O10S — CID 164958145

About ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate

ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate (PubChem CID 164958145) has the molecular formula C35H36N2O10S and a molecular weight of 676.74 g/mol. Its IUPAC name is ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
• PubChem CID: 164958145
• Molecular Formula: C35H36N2O10S
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.21
• IUPAC Name: ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate
• SMILES: CCOC(=O)CN(Cc1ccc2c(c1)OCCO2)c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc12
• InChI: InChI=1S/C35H36N2O10S/c1-3-42-34(38)22-36(21-24-9-13-30-32(19-24)46-17-15-44-30)28-11-12-29(27-8-6-5-7-26(27)28)37(23-35(39)43-4-2)48(40,41)25-10-14-31-33(20-25)47-18-16-45-31/h5-14,19-20H,3-4,15-18,21-23H2,1-2H3
• InChIKey: BLKACXGMAGPVST-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 130.14 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?

The IUPAC name of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate (CID 164958145) is ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate.

What is the SMILES notation for ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?

The canonical SMILES for ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate is CCOC(=O)CN(Cc1ccc2c(c1)OCCO2)c1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc12.

What is the InChIKey of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?

The InChIKey is BLKACXGMAGPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O10S/c1-3-42-34(38)22-36(21-24-9-13-30-32(19-24)46-17-15-44-30)28-11-12-29(27-8-6-5-7-26(27)28)37(23-35(39)43-4-2)48(40,41)25-10-14-31-33(20-25)47-18-16-45-31/h5-14,19-20H,3-4,15-18,21-23H2,1-2H3.

What are the key properties of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate?

ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate has a molecular weight of 676.74 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[4-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl-(2-ethoxy-2-oxoethyl)amino]naphthalen-1-yl]amino]acetate is sourced from PubChem (CID 164958145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).