(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

C25H17F3O3 — CID 19561203

IUPAC(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1ccc2ccccc2c1
InChIInChI=1S/C25H17F3O3/c26-25(27,28)20-6-3-7-22(15-20)30-16-23-11-10-21(31-23)12-13-24(29)19-9-8-17-4-1-2-5-18(17)14-19/h1-15H,16H2/b13-12+
InChIKeyRPKJBYWSGLUNFI-OUKQBFOZSA-N
MW422.40 g/mol
LogP6.93
Rot. Bonds6

About (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one

(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19561203) has the molecular formula C25H17F3O3 and a molecular weight of 422.40 g/mol. Its IUPAC name is (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19561203
Molecular FormulaC25H17F3O3
Molecular Weight422.40 g/mol
Exact Mass422.11
IUPAC Name(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1ccc2ccccc2c1
InChIInChI=1S/C25H17F3O3/c26-25(27,28)20-6-3-7-22(15-20)30-16-23-11-10-21(31-23)12-13-24(29)19-9-8-17-4-1-2-5-18(17)14-19/h1-15H,16H2/b13-12+
InChIKeyRPKJBYWSGLUNFI-OUKQBFOZSA-N
XLogP6.93
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.40
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19542630
(E)-3-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561186
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561222
(E)-3-[5-[(3-bromophenoxy)methyl]furan-2-yl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562801
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one
CID 19569295
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569176
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561223
(E)-1-(3-hydroxyphenyl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562815
(E)-1-(3,4-dimethoxyphenyl)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561030
(E)-1-[3-(difluoromethoxy)phenyl]-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19542645
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559298
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802

Frequently Asked Questions

What is the IUPAC name of (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one (CID 19561203) is (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(C(F)(F)F)c2)o1)c1ccc2ccccc2c1.
What is the InChIKey of (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is RPKJBYWSGLUNFI-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H17F3O3/c26-25(27,28)20-6-3-7-22(15-20)30-16-23-11-10-21(31-23)12-13-24(29)19-9-8-17-4-1-2-5-18(17)14-19/h1-15H,16H2/b13-12+.
What are the key properties of (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 422.40 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-naphthalen-2-yl-3-[5-[[3-(trifluoromethyl)phenoxy]methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19561203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).