8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one

C29H37F2NO — CID 177342765

About 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one

8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one (PubChem CID 177342765) has the molecular formula C29H37F2NO and a molecular weight of 453.62 g/mol. Its IUPAC name is 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one.

Molecular Properties

• Compound Name: 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one
• PubChem CID: 177342765
• Molecular Formula: C29H37F2NO
• Molecular Weight: 453.62 g/mol
• Exact Mass: 453.28
• IUPAC Name: 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one
• SMILES: [H]/N=C(\CC(=O)c1cc(C)c(C)cc1C)C(=C)CCCCc1c(C(C)C)cccc1C(C)(F)F
• InChI: InChI=1S/C29H37F2NO/c1-18(2)23-13-10-14-26(29(7,30)31)24(23)12-9-8-11-19(3)27(32)17-28(33)25-16-21(5)20(4)15-22(25)6/h10,13-16,18,32H,3,8-9,11-12,17H2,1-2,4-7H3/b32-27+
• InChIKey: LSWWJVIYBYENGL-QVAGMWBUSA-N
• XLogP: 8.41
• TPSA: 40.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.62
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one?

The IUPAC name of 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one (CID 177342765) is 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one.

What is the SMILES notation for 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one?

The canonical SMILES for 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one is [H]/N=C(\CC(=O)c1cc(C)c(C)cc1C)C(=C)CCCCc1c(C(C)C)cccc1C(C)(F)F.

What is the InChIKey of 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one?

The InChIKey is LSWWJVIYBYENGL-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H37F2NO/c1-18(2)23-13-10-14-26(29(7,30)31)24(23)12-9-8-11-19(3)27(32)17-28(33)25-16-21(5)20(4)15-22(25)6/h10,13-16,18,32H,3,8-9,11-12,17H2,1-2,4-7H3/b32-27+.

What are the key properties of 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one?

8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one has a molecular weight of 453.62 g/mol, XLogP of 8.41, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1,1-difluoroethyl)-6-propan-2-ylphenyl]-3-imino-4-methylidene-1-(2,4,5-trimethylphenyl)octan-1-one is sourced from PubChem (CID 177342765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).