2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine

C35H54Cl2N2O5 — CID 88944959

About 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine

2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine (PubChem CID 88944959) has the molecular formula C35H54Cl2N2O5 and a molecular weight of 653.73 g/mol. Its IUPAC name is 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine.

Molecular Properties

• Compound Name: 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
• PubChem CID: 88944959
• Molecular Formula: C35H54Cl2N2O5
• Molecular Weight: 653.73 g/mol
• Exact Mass: 652.34
• IUPAC Name: 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
• SMILES: CCCCOCC1OC(c2nc(Cc3ccc(CC)cc3)c(Cl)nc2Cl)C(OCCCC)C(OCCCC)[C@@H]1OCCCC
• InChI: InChI=1S/C35H54Cl2N2O5/c1-6-11-19-40-24-28-30(41-20-12-7-2)32(42-21-13-8-3)33(43-22-14-9-4)31(44-28)29-35(37)39-34(36)27(38-29)23-26-17-15-25(10-5)16-18-26/h15-18,28,30-33H,6-14,19-24H2,1-5H3/t28?,30-,31?,32?,33?/m1/s1
• InChIKey: IJGVDVZHFWMSDK-PTOPHONWSA-N
• XLogP: 8.75
• TPSA: 71.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine?

The IUPAC name of 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine (CID 88944959) is 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine.

What is the SMILES notation for 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine?

The canonical SMILES for 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine is CCCCOCC1OC(c2nc(Cc3ccc(CC)cc3)c(Cl)nc2Cl)C(OCCCC)C(OCCCC)[C@@H]1OCCCC.

What is the InChIKey of 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine?

The InChIKey is IJGVDVZHFWMSDK-PTOPHONWSA-N. The full InChI is InChI=1S/C35H54Cl2N2O5/c1-6-11-19-40-24-28-30(41-20-12-7-2)32(42-21-13-8-3)33(43-22-14-9-4)31(44-28)29-35(37)39-34(36)27(38-29)23-26-17-15-25(10-5)16-18-26/h15-18,28,30-33H,6-14,19-24H2,1-5H3/t28?,30-,31?,32?,33?/m1/s1.

What are the key properties of 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine?

2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine has a molecular weight of 653.73 g/mol, XLogP of 8.75, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine is sourced from PubChem (CID 88944959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).