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

C30H27F3N2O3 — CID 20828801

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

6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828801) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 20828801
• Molecular Formula: C30H27F3N2O3
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.20
• IUPAC Name: 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
• SMILES: O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(CC(F)(F)F)cc1
• InChI: InChI=1S/C30H27F3N2O3/c31-30(32,33)18-20-9-11-22(12-10-20)37-19-25-23-7-4-8-26(36)24(23)13-14-27(25)38-28(17-29-34-15-16-35-29)21-5-2-1-3-6-21/h1-3,5-6,9-16,28H,4,7-8,17-19H2,(H,34,35)/t28-/m0/s1
• InChIKey: MWUTYRKPWJGAJA-NDEPHWFRSA-N
• XLogP: 6.98
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 20828801) is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one.

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

The canonical SMILES for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(CC(F)(F)F)cc1.

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

The InChIKey is MWUTYRKPWJGAJA-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c31-30(32,33)18-20-9-11-22(12-10-20)37-19-25-23-7-4-8-26(36)24(23)13-14-27(25)38-28(17-29-34-15-16-35-29)21-5-2-1-3-6-21/h1-3,5-6,9-16,28H,4,7-8,17-19H2,(H,34,35)/t28-/m0/s1.

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

6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 520.55 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).