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

C29H27FN2O2 — CID 10182650

IUPAC5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CCc1ccc(F)cc1
InChIInChI=1S/C29H27FN2O2/c30-23-12-9-21(10-13-23)11-14-26-24-7-4-8-27(33)25(24)15-16-28(26)34-29(19-32-18-17-31-20-32)22-5-2-1-3-6-22/h1-3,5-6,9-10,12-13,15-18,20,29H,4,7-8,11,14,19H2
InChIKeyBLPKMCUSVKSWIQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP6.15
Rot. Bonds8

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

5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 10182650) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID10182650
Molecular FormulaC29H27FN2O2
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC Name5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CCc1ccc(F)cc1
InChIInChI=1S/C29H27FN2O2/c30-23-12-9-21(10-13-23)11-14-26-24-7-4-8-27(33)25(24)15-16-28(26)34-29(19-32-18-17-31-20-32)22-5-2-1-3-6-22/h1-3,5-6,9-10,12-13,15-18,20,29H,4,7-8,11,14,19H2
InChIKeyBLPKMCUSVKSWIQ-UHFFFAOYSA-N
XLogP6.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one (CID 10182650) is 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CCc1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is BLPKMCUSVKSWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2/c30-23-12-9-21(10-13-23)11-14-26-24-7-4-8-27(33)25(24)15-16-28(26)34-29(19-32-18-17-31-20-32)22-5-2-1-3-6-22/h1-3,5-6,9-10,12-13,15-18,20,29H,4,7-8,11,14,19H2.
What are the key properties of 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one?
5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 454.55 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 10182650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).