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

C29H25F3N2O4 — CID 22324734

IUPAC6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(OC(Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H25F3N2O4/c30-29(31,32)38-21-11-9-20(10-12-21)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)
InChIKeyCIOGWCDPBCFTGZ-UHFFFAOYSA-N
MW522.52 g/mol
LogP6.77
Rot. Bonds9

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

6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22324734) has the molecular formula C29H25F3N2O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22324734
Molecular FormulaC29H25F3N2O4
Molecular Weight522.52 g/mol
Exact Mass522.18
IUPAC Name6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1ccc(OC(Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H25F3N2O4/c30-29(31,32)38-21-11-9-20(10-12-21)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)
InChIKeyCIOGWCDPBCFTGZ-UHFFFAOYSA-N
XLogP6.77
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214121
(S)-N-(1-(1H-imidazol-2-yl)ethyl)-5-(4-(trifluoromethyl)phenoxy)-2-naphthamide
CID 155214260
5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 10095486
5-[2-(4-fluorophenyl)ethyl]-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10182650
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 20828736
5-[2-(4-fluorophenyl)ethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828739
5-[(2-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828747
5-[(3-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828774
5-[(4-fluorophenoxy)methyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828787
5-[(4-fluorophenyl)sulfanylmethyl]-6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 20828788
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(2,2,2-trifluoroethyl)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 20828801
6-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 20828802

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 22324734) is 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1ccc(OC(Cc1ncc[nH]1)c1ccccc1)c2COc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is CIOGWCDPBCFTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O4/c30-29(31,32)38-21-11-9-20(10-12-21)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).
What are the key properties of 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one?
6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 522.52 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1H-imidazol-2-yl)-1-phenylethoxy]-5-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22324734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).