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

C29H27FN2O2 — CID 20828739

IUPAC5-[2-(4-fluorophenyl)ethyl]-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)c2CCc1ccc(F)cc1
InChIInChI=1S/C29H27FN2O2/c30-22-12-9-20(10-13-22)11-14-25-23-7-4-8-26(33)24(23)15-16-27(25)34-28(19-29-31-17-18-32-29)21-5-2-1-3-6-21/h1-3,5-6,9-10,12-13,15-18,28H,4,7-8,11,14,19H2,(H,31,32)/t28-/m0/s1
InChIKeyIGUFLJYKFOBIIX-NDEPHWFRSA-N
MW454.55 g/mol
LogP6.22
Rot. Bonds8

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

5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828739) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828739
Molecular FormulaC29H27FN2O2
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC Name5-[2-(4-fluorophenyl)ethyl]-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)c2CCc1ccc(F)cc1
InChIInChI=1S/C29H27FN2O2/c30-22-12-9-20(10-13-22)11-14-25-23-7-4-8-26(33)24(23)15-16-27(25)34-28(19-29-31-17-18-32-29)21-5-2-1-3-6-21/h1-3,5-6,9-10,12-13,15-18,28H,4,7-8,11,14,19H2,(H,31,32)/t28-/m0/s1
InChIKeyIGUFLJYKFOBIIX-NDEPHWFRSA-N
XLogP6.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 20828739) is 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethyl]-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)c2CCc1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is IGUFLJYKFOBIIX-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27FN2O2/c30-22-12-9-20(10-13-22)11-14-25-23-7-4-8-26(33)24(23)15-16-27(25)34-28(19-29-31-17-18-32-29)21-5-2-1-3-6-21/h1-3,5-6,9-10,12-13,15-18,28H,4,7-8,11,14,19H2,(H,31,32)/t28-/m0/s1.
What are the key properties of 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one?
5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 454.55 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).