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

C29H25F3N2O3 — CID 20828803

IUPAC6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3N2O3/c30-29(31,32)20-9-11-21(12-10-20)36-18-24-22-7-4-8-25(35)23(22)13-14-26(24)37-27(17-28-33-15-16-34-28)19-5-2-1-3-6-19/h1-3,5-6,9-16,27H,4,7-8,17-18H2,(H,33,34)/t27-/m0/s1
InChIKeyJDBQKSRNUMRWGN-MHZLTWQESA-N
MW506.52 g/mol
LogP6.89
Rot. Bonds8

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

6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 20828803) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID20828803
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3N2O3/c30-29(31,32)20-9-11-21(12-10-20)36-18-24-22-7-4-8-25(35)23(22)13-14-26(24)37-27(17-28-33-15-16-34-28)19-5-2-1-3-6-19/h1-3,5-6,9-16,27H,4,7-8,17-18H2,(H,33,34)/t27-/m0/s1
InChIKeyJDBQKSRNUMRWGN-MHZLTWQESA-N
XLogP6.89
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 155214272
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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 20828774
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CID 20828787
CID 20828787

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 20828803) is 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(O[C@@H](Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JDBQKSRNUMRWGN-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25F3N2O3/c30-29(31,32)20-9-11-21(12-10-20)36-18-24-22-7-4-8-25(35)23(22)13-14-26(24)37-27(17-28-33-15-16-34-28)19-5-2-1-3-6-19/h1-3,5-6,9-16,27H,4,7-8,17-18H2,(H,33,34)/t27-/m0/s1.
What are the key properties of 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 506.52 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 20828803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).