5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

C29H27FN2O2 — CID 10095486

About 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one

5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10095486) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 10095486
• Molecular Formula: C29H27FN2O2
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.21
• IUPAC Name: 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
• SMILES: O=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CCc1ccc(F)cc1
• InChI: InChI=1S/C29H27FN2O2/c30-23-12-9-21(10-13-23)11-14-26-24-7-4-8-27(33)25(24)15-16-28(26)34-29(19-32-18-17-31-20-32)22-5-2-1-3-6-22/h1-3,5-6,9-10,12-13,15-18,20,29H,4,7-8,11,14,19H2/t29-/m1/s1
• InChIKey: BLPKMCUSVKSWIQ-GDLZYMKVSA-N
• XLogP: 6.15
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 10095486) is 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2CCc1ccc(F)cc1.

What is the InChIKey of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is BLPKMCUSVKSWIQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H27FN2O2/c30-23-12-9-21(10-13-23)11-14-26-24-7-4-8-27(33)25(24)15-16-28(26)34-29(19-32-18-17-31-20-32)22-5-2-1-3-6-22/h1-3,5-6,9-10,12-13,15-18,20,29H,4,7-8,11,14,19H2/t29-/m1/s1.

What are the key properties of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?

5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 454.55 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10095486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).