(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one

C19H17F3O4 — CID 19562837

IUPAC(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1COCC(F)(F)F
InChIInChI=1S/C19H17F3O4/c1-25-18-8-6-13(9-15(18)11-26-12-19(20,21)22)5-7-17(24)14-3-2-4-16(23)10-14/h2-10,23H,11-12H2,1H3/b7-5+
InChIKeyGBTDGQLTPQVKKT-FNORWQNLSA-N
MW366.34 g/mol
LogP4.38
Rot. Bonds7

About (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one

(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one (PubChem CID 19562837) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
PubChem CID19562837
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1COCC(F)(F)F
InChIInChI=1S/C19H17F3O4/c1-25-18-8-6-13(9-15(18)11-26-12-19(20,21)22)5-7-17(24)14-3-2-4-16(23)10-14/h2-10,23H,11-12H2,1H3/b7-5+
InChIKeyGBTDGQLTPQVKKT-FNORWQNLSA-N
XLogP4.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570963
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19562833
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19542889
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19541073
diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium
CID 8829895
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile
CID 49150971

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one (CID 19562837) is (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1COCC(F)(F)F.
What is the InChIKey of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one?
The InChIKey is GBTDGQLTPQVKKT-FNORWQNLSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-25-18-8-6-13(9-15(18)11-26-12-19(20,21)22)5-7-17(24)14-3-2-4-16(23)10-14/h2-10,23H,11-12H2,1H3/b7-5+.
What are the key properties of (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one?
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one has a molecular weight of 366.34 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19562837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).