(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one

C17H15FO5 — CID 5471282

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cc(O)c(O)cc2F)c1
InChIInChI=1S/C17H15FO5/c1-22-11-4-6-17(23-2)12(8-11)14(19)5-3-10-7-15(20)16(21)9-13(10)18/h3-9,20-21H,1-2H3/b5-3+
InChIKeyUCLVFWWQFRKWSS-HWKANZROSA-N
MW318.30 g/mol
LogP3.15
Rot. Bonds5

About (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 5471282) has the molecular formula C17H15FO5 and a molecular weight of 318.30 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
PubChem CID5471282
Molecular FormulaC17H15FO5
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2cc(O)c(O)cc2F)c1
InChIInChI=1S/C17H15FO5/c1-22-11-4-6-17(23-2)12(8-11)14(19)5-3-10-7-15(20)16(21)9-13(10)18/h3-9,20-21H,1-2H3/b5-3+
InChIKeyUCLVFWWQFRKWSS-HWKANZROSA-N
XLogP3.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(E)-1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7947875
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
3-(2-hydroxy-4-methoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 70432171
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
(E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 162624464
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
(E)-3-(2,5-dimethoxyphenyl)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one;(E)-1-(2-hydroxy-5-methoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 130277777
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
(E)-1-(2,4-dihydroxyphenyl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 10614151

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one (CID 5471282) is (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2cc(O)c(O)cc2F)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is UCLVFWWQFRKWSS-HWKANZROSA-N. The full InChI is InChI=1S/C17H15FO5/c1-22-11-4-6-17(23-2)12(8-11)14(19)5-3-10-7-15(20)16(21)9-13(10)18/h3-9,20-21H,1-2H3/b5-3+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 318.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethoxyphenyl)-3-(2-fluoro-4,5-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5471282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).