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

C28H25FN2O3 — CID 20828747

IUPAC5-[(2-fluorophenoxy)methyl]-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)c2COc1ccccc1F
InChIInChI=1S/C28H25FN2O3/c29-23-10-4-5-12-26(23)33-18-22-20-9-6-11-24(32)21(20)13-14-25(22)34-27(17-28-30-15-16-31-28)19-7-2-1-3-8-19/h1-5,7-8,10,12-16,27H,6,9,11,17-18H2,(H,30,31)/t27-/m0/s1
InChIKeyPBJKKDOEWYLHCP-MHZLTWQESA-N
MW456.52 g/mol
LogP6.01
Rot. Bonds8

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

5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828747) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828747
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name5-[(2-fluorophenoxy)methyl]-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)c2COc1ccccc1F
InChIInChI=1S/C28H25FN2O3/c29-23-10-4-5-12-26(23)33-18-22-20-9-6-11-24(32)21(20)13-14-25(22)34-27(17-28-30-15-16-31-28)19-7-2-1-3-8-19/h1-5,7-8,10,12-16,27H,6,9,11,17-18H2,(H,30,31)/t27-/m0/s1
InChIKeyPBJKKDOEWYLHCP-MHZLTWQESA-N
XLogP6.01
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 20828747) is 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[(2-fluorophenoxy)methyl]-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)c2COc1ccccc1F.
What is the InChIKey of 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is PBJKKDOEWYLHCP-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25FN2O3/c29-23-10-4-5-12-26(23)33-18-22-20-9-6-11-24(32)21(20)13-14-25(22)34-27(17-28-30-15-16-31-28)19-7-2-1-3-8-19/h1-5,7-8,10,12-16,27H,6,9,11,17-18H2,(H,30,31)/t27-/m0/s1.
What are the key properties of 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 456.52 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).