(E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

C21H15FO5 — CID 129220919

IUPAC(E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2ccc(F)cc2)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C21H15FO5/c22-14-4-8-17(9-5-14)27-16-6-1-13(2-7-16)3-10-18(24)21-19(25)11-15(23)12-20(21)26/h1-12,23,25-26H/b10-3+
InChIKeyQMDUUKZYWVEDNZ-XCVCLJGOSA-N
MW366.34 g/mol
LogP4.63
Rot. Bonds5

About (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

(E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 129220919) has the molecular formula C21H15FO5 and a molecular weight of 366.34 g/mol. Its IUPAC name is (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
PubChem CID129220919
Molecular FormulaC21H15FO5
Molecular Weight366.34 g/mol
Exact Mass366.09
IUPAC Name(E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Oc2ccc(F)cc2)cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C21H15FO5/c22-14-4-8-17(9-5-14)27-16-6-1-13(2-7-16)3-10-18(24)21-19(25)11-15(23)12-20(21)26/h1-12,23,25-26H/b10-3+
InChIKeyQMDUUKZYWVEDNZ-XCVCLJGOSA-N
XLogP4.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
CID 131834450
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 85370109
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
(E)-3-thiophen-3-yl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CID 101145924
CID 174140193
CID 174140193
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
(Z)-3-(3,4-dihydroxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707388
(E)-3-(4-fluorophenyl)-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)prop-2-en-1-one
CID 169018324
(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
CID 162665033
(E)-1-(3-bromo-6-hydroxy-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 11111982

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one (CID 129220919) is (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Oc2ccc(F)cc2)cc1)c1c(O)cc(O)cc1O.
What is the InChIKey of (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
The InChIKey is QMDUUKZYWVEDNZ-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H15FO5/c22-14-4-8-17(9-5-14)27-16-6-1-13(2-7-16)3-10-18(24)21-19(25)11-15(23)12-20(21)26/h1-12,23,25-26H/b10-3+.
What are the key properties of (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one?
(E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 366.34 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-fluorophenoxy)phenyl]-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 129220919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).