1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone

C22H26FNO — CID 144788960

IUPAC1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone
SMILES[H]/N=C(\C)c1ccc(C)c(-c2c(CCC)ccc(C(C)=O)c2CC)c1F
InChIInChI=1S/C22H26FNO/c1-6-8-16-10-12-19(15(5)25)17(7-2)21(16)20-13(3)9-11-18(14(4)24)22(20)23/h9-12,24H,6-8H2,1-5H3/b24-14+
InChIKeyTYVMHBZEDIBIBB-ZVHZXABRSA-N
MW339.45 g/mol
LogP5.91
Rot. Bonds6

About 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone

1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone (PubChem CID 144788960) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone
PubChem CID144788960
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone
SMILES[H]/N=C(\C)c1ccc(C)c(-c2c(CCC)ccc(C(C)=O)c2CC)c1F
InChIInChI=1S/C22H26FNO/c1-6-8-16-10-12-19(15(5)25)17(7-2)21(16)20-13(3)9-11-18(14(4)24)22(20)23/h9-12,24H,6-8H2,1-5H3/b24-14+
InChIKeyTYVMHBZEDIBIBB-ZVHZXABRSA-N
XLogP5.91
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.45
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone?
The IUPAC name of 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone (CID 144788960) is 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone.
What is the SMILES notation for 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone?
The canonical SMILES for 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone is [H]/N=C(\C)c1ccc(C)c(-c2c(CCC)ccc(C(C)=O)c2CC)c1F.
What is the InChIKey of 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone?
The InChIKey is TYVMHBZEDIBIBB-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H26FNO/c1-6-8-16-10-12-19(15(5)25)17(7-2)21(16)20-13(3)9-11-18(14(4)24)22(20)23/h9-12,24H,6-8H2,1-5H3/b24-14+.
What are the key properties of 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone?
1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone has a molecular weight of 339.45 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethanimidoyl-2-fluoro-6-methylphenyl)-2-ethyl-4-propylphenyl]ethanone is sourced from PubChem (CID 144788960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).