(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

C20H14ClFO5 — CID 19540697

IUPAC(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(O)cc1O
InChIInChI=1S/C20H14ClFO5/c21-17-9-12(22)1-8-20(17)26-11-15-4-3-14(27-15)5-7-18(24)16-6-2-13(23)10-19(16)25/h1-10,23,25H,11H2/b7-5+
InChIKeyWEGDGOFEKASVNF-FNORWQNLSA-N
MW388.78 g/mol
LogP4.96
Rot. Bonds6

About (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one

(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 19540697) has the molecular formula C20H14ClFO5 and a molecular weight of 388.78 g/mol. Its IUPAC name is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID19540697
Molecular FormulaC20H14ClFO5
Molecular Weight388.78 g/mol
Exact Mass388.05
IUPAC Name(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(O)cc1O
InChIInChI=1S/C20H14ClFO5/c21-17-9-12(22)1-8-20(17)26-11-15-4-3-14(27-15)5-7-18(24)16-6-2-13(23)10-19(16)25/h1-10,23,25H,11H2/b7-5+
InChIKeyWEGDGOFEKASVNF-FNORWQNLSA-N
XLogP4.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540670
(E)-1-(4-bromophenyl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19541332
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570987
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540700
3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4776805
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541521
(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19540762
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 6211547
(E)-1-(5-benzylthiophen-2-yl)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19561435
(E)-3-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551191
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19563009
(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564696

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one (CID 19540697) is (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(F)cc2Cl)o1)c1ccc(O)cc1O.
What is the InChIKey of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is WEGDGOFEKASVNF-FNORWQNLSA-N. The full InChI is InChI=1S/C20H14ClFO5/c21-17-9-12(22)1-8-20(17)26-11-15-4-3-14(27-15)5-7-18(24)16-6-2-13(23)10-19(16)25/h1-10,23,25H,11H2/b7-5+.
What are the key properties of (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 388.78 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19540697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).