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

C22H20O5 — CID 19540762

IUPAC(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCc1ccc(OCc2ccc(/C=C/C(=O)c3ccc(O)cc3O)o2)cc1
InChIInChI=1S/C22H20O5/c1-2-15-3-6-17(7-4-15)26-14-19-9-8-18(27-19)10-12-21(24)20-11-5-16(23)13-22(20)25/h3-13,23,25H,2,14H2,1H3/b12-10+
InChIKeyZSIZOELYDPWBHP-ZRDIBKRKSA-N
MW364.40 g/mol
LogP4.73
Rot. Bonds7

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

(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19540762) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19540762
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESCCc1ccc(OCc2ccc(/C=C/C(=O)c3ccc(O)cc3O)o2)cc1
InChIInChI=1S/C22H20O5/c1-2-15-3-6-17(7-4-15)26-14-19-9-8-18(27-19)10-12-21(24)20-11-5-16(23)13-22(20)25/h3-13,23,25H,2,14H2,1H3/b12-10+
InChIKeyZSIZOELYDPWBHP-ZRDIBKRKSA-N
XLogP4.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.73
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-bromothiophen-2-yl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19569614
(E)-3-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540697
(E)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545202
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540700
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
(E)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564802
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556929
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-(phenoxymethyl)furan-2-yl]prop-2-en-1-one
CID 19558594
(E)-1-(3-hydroxyphenyl)-3-[5-[(4-propan-2-ylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562815
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19540627
(E)-3-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19558531

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19540762) is (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is CCc1ccc(OCc2ccc(/C=C/C(=O)c3ccc(O)cc3O)o2)cc1.
What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is ZSIZOELYDPWBHP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H20O5/c1-2-15-3-6-17(7-4-15)26-14-19-9-8-18(27-19)10-12-21(24)20-11-5-16(23)13-22(20)25/h3-13,23,25H,2,14H2,1H3/b12-10+.
What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 364.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19540762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).