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

C28H25FN2O2S — CID 20828788

IUPAC5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSc1ccc(F)cc1
InChIInChI=1S/C28H25FN2O2S/c29-20-9-11-21(12-10-20)34-18-24-22-7-4-8-25(32)23(22)13-14-26(24)33-27(17-28-30-15-16-31-28)19-5-2-1-3-6-19/h1-3,5-6,9-16,27H,4,7-8,17-18H2,(H,30,31)/t27-/m0/s1
InChIKeyRAVPWFFLKREGFV-MHZLTWQESA-N
MW472.59 g/mol
LogP6.72
Rot. Bonds8

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

5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828788) has the molecular formula C28H25FN2O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828788
Molecular FormulaC28H25FN2O2S
Molecular Weight472.59 g/mol
Exact Mass472.16
IUPAC Name5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2CSc1ccc(F)cc1
InChIInChI=1S/C28H25FN2O2S/c29-20-9-11-21(12-10-20)34-18-24-22-7-4-8-25(32)23(22)13-14-26(24)33-27(17-28-30-15-16-31-28)19-5-2-1-3-6-19/h1-3,5-6,9-16,27H,4,7-8,17-18H2,(H,30,31)/t27-/m0/s1
InChIKeyRAVPWFFLKREGFV-MHZLTWQESA-N
XLogP6.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 20828788) is 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[(4-fluorophenyl)sulfanylmethyl]-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)c2CSc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RAVPWFFLKREGFV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25FN2O2S/c29-20-9-11-21(12-10-20)34-18-24-22-7-4-8-25(32)23(22)13-14-26(24)33-27(17-28-30-15-16-31-28)19-5-2-1-3-6-19/h1-3,5-6,9-16,27H,4,7-8,17-18H2,(H,30,31)/t27-/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 472.59 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).