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

C32H28N2O2S — CID 87972817

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

6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 87972817) has the molecular formula C32H28N2O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 87972817
• Molecular Formula: C32H28N2O2S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.19
• IUPAC Name: 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one
• SMILES: O=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2C(S)c1cccc2ccccc12
• InChI: InChI=1S/C32H28N2O2S/c35-28-15-7-13-26-25(28)16-17-29(31(26)32(37)27-14-6-11-22-8-4-5-12-24(22)27)36-30(20-34-19-18-33-21-34)23-9-2-1-3-10-23/h1-6,8-12,14,16-19,21,30,32,37H,7,13,15,20H2/t30-,32?/m1/s1
• InChIKey: KZIRFGVJOHLVQI-VETVTEPKSA-N
• XLogP: 7.39
• TPSA: 44.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 87972817) is 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

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

The canonical SMILES for 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@H](Cn1ccnc1)c1ccccc1)c2C(S)c1cccc2ccccc12.

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

The InChIKey is KZIRFGVJOHLVQI-VETVTEPKSA-N. The full InChI is InChI=1S/C32H28N2O2S/c35-28-15-7-13-26-25(28)16-17-29(31(26)32(37)27-14-6-11-22-8-4-5-12-24(22)27)36-30(20-34-19-18-33-21-34)23-9-2-1-3-10-23/h1-6,8-12,14,16-19,21,30,32,37H,7,13,15,20H2/t30-,32?/m1/s1.

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

6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 504.66 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-[naphthalen-1-yl(sulfanyl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 87972817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).