methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C35H41NO7 — CID 118040437

About methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 118040437) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
• PubChem CID: 118040437
• Molecular Formula: C35H41NO7
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.29
• IUPAC Name: methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
• SMILES: COC(=O)CCCCN(CCc1ccccc1OCc1ccc2c(c1)OCCO2)C1CCCc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C35H41NO7/c1-39-34(37)12-5-6-18-36(30-10-7-9-27-23-28(35(38)40-2)14-15-29(27)30)19-17-26-8-3-4-11-31(26)43-24-25-13-16-32-33(22-25)42-21-20-41-32/h3-4,8,11,13-16,22-23,30H,5-7,9-10,12,17-21,24H2,1-2H3
• InChIKey: TZMPHOWVRKLLKI-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?

The IUPAC name of methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 118040437) is methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?

The canonical SMILES for methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)CCCCN(CCc1ccccc1OCc1ccc2c(c1)OCCO2)C1CCCc2cc(C(=O)OC)ccc21.

What is the InChIKey of methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?

The InChIKey is TZMPHOWVRKLLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO7/c1-39-34(37)12-5-6-18-36(30-10-7-9-27-23-28(35(38)40-2)14-15-29(27)30)19-17-26-8-3-4-11-31(26)43-24-25-13-16-32-33(22-25)42-21-20-41-32/h3-4,8,11,13-16,22-23,30H,5-7,9-10,12,17-21,24H2,1-2H3.

What are the key properties of methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?

methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 587.71 g/mol, XLogP of 6.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 118040437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).