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

C28H24N2O4 — CID 20828727

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

5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828727) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 20828727
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
• SMILES: O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H24N2O4/c31-22-8-4-7-21-20(22)10-12-24(28(21)19-9-11-23-26(15-19)33-17-32-23)34-25(16-27-29-13-14-30-27)18-5-2-1-3-6-18/h1-3,5-6,9-15,25H,4,7-8,16-17H2,(H,29,30)/t25-/m0/s1
• InChIKey: AYWBWABOEUMCPP-VWLOTQADSA-N
• XLogP: 5.69
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 20828727) is 5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

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

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2-c1ccc2c(c1)OCO2.

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

The InChIKey is AYWBWABOEUMCPP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-22-8-4-7-21-20(22)10-12-24(28(21)19-9-11-23-26(15-19)33-17-32-23)34-25(16-27-29-13-14-30-27)18-5-2-1-3-6-18/h1-3,5-6,9-15,25H,4,7-8,16-17H2,(H,29,30)/t25-/m0/s1.

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

5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 452.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).