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

C28H25FN2O3 — CID 20828774

IUPAC5-[(3-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)c2COc1cccc(F)c1
InChIInChI=1S/C28H25FN2O3/c29-20-8-4-9-21(16-20)33-18-24-22-10-5-11-25(32)23(22)12-13-26(24)34-27(17-28-30-14-15-31-28)19-6-2-1-3-7-19/h1-4,6-9,12-16,27H,5,10-11,17-18H2,(H,30,31)/t27-/m0/s1
InChIKeyGVESOZZTYXJXIQ-MHZLTWQESA-N
MW456.52 g/mol
LogP6.01
Rot. Bonds8

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

5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828774) has the molecular formula C28H25FN2O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828774
Molecular FormulaC28H25FN2O3
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Name5-[(3-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)c2COc1cccc(F)c1
InChIInChI=1S/C28H25FN2O3/c29-20-8-4-9-21(16-20)33-18-24-22-10-5-11-25(32)23(22)12-13-26(24)34-27(17-28-30-14-15-31-28)19-6-2-1-3-7-19/h1-4,6-9,12-16,27H,5,10-11,17-18H2,(H,30,31)/t27-/m0/s1
InChIKeyGVESOZZTYXJXIQ-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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Related Compounds

CID 155214121
CID 155214121
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CID 156018876
CID 156018876
CID 10095486
CID 10095486
CID 10182650
CID 10182650
CID 20828736
CID 20828736
CID 20828739
CID 20828739
CID 20828747
CID 20828747
CID 20828787
CID 20828787
CID 20828788
CID 20828788
CID 20828801
CID 20828801
CID 20828802
CID 20828802

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 20828774) is 5-[(3-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-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[(3-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)c2COc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is GVESOZZTYXJXIQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H25FN2O3/c29-20-8-4-9-21(16-20)33-18-24-22-10-5-11-25(32)23(22)12-13-26(24)34-27(17-28-30-14-15-31-28)19-6-2-1-3-7-19/h1-4,6-9,12-16,27H,5,10-11,17-18H2,(H,30,31)/t27-/m0/s1.
What are the key properties of 5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[(3-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-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).