ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile

C32H42N2O3 — CID 144927854

About ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile

ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile (PubChem CID 144927854) has the molecular formula C32H42N2O3 and a molecular weight of 502.70 g/mol. Its IUPAC name is ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile.

Molecular Properties

• Compound Name: ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile
• PubChem CID: 144927854
• Molecular Formula: C32H42N2O3
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.32
• IUPAC Name: ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile
• SMILES: CC.CC(C)(C)OCCC(C)(C)Oc1cccc(-c2ccc3cc(N4CCOCC4)ccc3c2)c1C#N
• InChI: InChI=1S/C30H36N2O3.C2H6/c1-29(2,3)34-16-13-30(4,5)35-28-8-6-7-26(27(28)21-31)24-10-9-23-20-25(12-11-22(23)19-24)32-14-17-33-18-15-32;1-2/h6-12,19-20H,13-18H2,1-5H3;1-2H3
• InChIKey: OKKSMMSWCIWPLT-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 54.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile?

The IUPAC name of ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile (CID 144927854) is ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile.

What is the SMILES notation for ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile?

The canonical SMILES for ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile is CC.CC(C)(C)OCCC(C)(C)Oc1cccc(-c2ccc3cc(N4CCOCC4)ccc3c2)c1C#N.

What is the InChIKey of ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile?

The InChIKey is OKKSMMSWCIWPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3.C2H6/c1-29(2,3)34-16-13-30(4,5)35-28-8-6-7-26(27(28)21-31)24-10-9-23-20-25(12-11-22(23)19-24)32-14-17-33-18-15-32;1-2/h6-12,19-20H,13-18H2,1-5H3;1-2H3.

What are the key properties of ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile?

ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile has a molecular weight of 502.70 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxy-6-(6-morpholin-4-ylnaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 144927854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).