[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid

C31H38O6 — CID 143007374

About [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid

[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid (PubChem CID 143007374) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid.

Molecular Properties

• Compound Name: [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
• PubChem CID: 143007374
• Molecular Formula: C31H38O6
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.27
• IUPAC Name: [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
• SMILES: CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C)c(C)c2)c(C(=O)c2ccccc2)c1.O=CO
• InChI: InChI=1S/C30H36O4.CH2O2/c1-7-23-13-15-28(26(20-23)29(31)24-11-9-8-10-12-24)33-22(3)17-18-32-25-14-16-27(21(2)19-25)34-30(4,5)6;2-1-3/h8-16,19-20,22H,7,17-18H2,1-6H3;1H,(H,2,3)
• InChIKey: JGDUIIGAMLDAGV-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid?

The IUPAC name of [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid (CID 143007374) is [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid.

What is the SMILES notation for [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid?

The canonical SMILES for [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid is CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C)c(C)c2)c(C(=O)c2ccccc2)c1.O=CO.

What is the InChIKey of [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid?

The InChIKey is JGDUIIGAMLDAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O4.CH2O2/c1-7-23-13-15-28(26(20-23)29(31)24-11-9-8-10-12-24)33-22(3)17-18-32-25-14-16-27(21(2)19-25)34-30(4,5)6;2-1-3/h8-16,19-20,22H,7,17-18H2,1-6H3;1H,(H,2,3).

What are the key properties of [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid?

[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid has a molecular weight of 506.64 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid is sourced from PubChem (CID 143007374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).